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NAME: Talat Shahnaz Rahman Short version of this vita PRESENT ADDRESS: MAP (Building 12) Phone: (407) 823-5785 (work) Department of Physics (407) 823-5112 (FAX) University of Central Florida e-mail: talat@physics.ucf.edu Orlando, FL 32816 http://www.phys.ksu.edu/personal/rahman ACADEMIC DEGREES B.S. (Physics), University of Karachi, 1969 M. Phil. (Physics), Islamabad University, 1970 Ph.D. (Physics), University of Rochester, 1977 ACADEMIC POSITIONS Provost Distinguished Research Professor and Chair, University of Central Florida, 2006-present University Distinguished Professor, Kansas State University, 2001-present Professor, Kansas State University, 1991-2001 Associate Professor, Kansas State University, 1986-1991 Assistant Professor, Kansas State University, 1983-1986 Assistant Research Physicist, University of California, Irvine, 1979-1982 Postdoctoral Research Physicist, University of California, Irvine, 1977-1979 VISITING POSITIONS Visiting University Professor, Helsinki University of Technology, Finland, Fall 2000 Visiting Scientist, Fritz Haber Institut der MPG, Berlin, Summers 1998-2005; Spring 2001 Adjunct Professor, National Center for Physics, Islamabad, Pakistan, 2004 -2009. Visiting Scientist, Max Planck Institut für Strömungsforschung, Göttingen, June-July, 1997 Visiting Scientist, Freie Universität Berlin and Fritz Haber Institute, Berlin, July-August, 1996 Professor Invité, EPFL, Lausanne, Switzerland, June-August 1993 Visiting Physicist, Brookhaven National Lab, Sept. 1992-May 1993 Visiting Scientist, Sandia Laboratories, Livermore, July-Sept. 1992 Guest Scientist, Forschungszentrum, Jülich, July 1991, Summer Months 1984-89 Faculty Research Participant, Argonne National Lab., May-August 1990; June-August 1995 Research Physicist, University of California, Irvine, May-August 1983 FELLOWSHIPS, AWARDS, HONORS Higuchi Endowment Research Award, University of Kansas, 2002 Phi Beta Kappa, Honorary Member, 2003 Sigma Xi Distinguished Lecturer 2004-2006 Alexander von Humboldt Forschungspreis, FRG, 2000 Fellow, American Physical Society, 1998 Distinguished Graduate Faculty Award, Commerce Bank, 1998 UNDP Fellowship, Quaid-e-Azam University, Pakistan, July-August, 1994 CNR-Italy Research Fellowship, January, 1993 Stamey Teaching Award, Kansas State University, 1992 Alexander von Humboldt Fellowship, FRG, 1987‑88 Graduate Merit Fellowship (for study abroad), Government of Pakistan, 1970-72
MEMBERSHIPS APS (American Physical Society) MRS (Materials Research Society) ACS (American Chemical Society) AVS (American Vacuum Society) STUDENTS SUPERVISED Jin He, Ph.D., 1987 Chandana Ghosh, PhD, 2003 Liqui Yang, Ph.D., 1991 Sampyo Hong, PhD, 2005 Kai Yang, Ph.D., 1991 Faisal Mehmood, PhD in progress Wes Bailey, Masters, 1995 Altaf Karim, PhD in progress Pavlin Staikov, Ph.D., 1998 Marisol Alcantar Ortegoza, PhD in progress Sondan Durukanolgu, Ph.D., 1999 Handan Yildrim, PhD in progress Ahlam Al-Rawi, Ph.D., 2000 Duy Tran The Le, PhD in progress Weibin Fei, Ph.D., 2000 Maia Magrakvelidze, PhD in progress
POST-DOCTORAL ADVISEES AND RESEACH ASSOCIATES Dr. Sergey Stolbov, 2000- present Dr. Sampyo Hong, 2005- present Dr. Ahlam Al-Rawi, 2003- present Dr. Abdelkader Kara, 1994 - present Dr. Ulrike Kürpick, 1995-98 Dr. Zengju Tian, 1993 UNIVERSITY SERVICE President-Elect, President, Past-President, KSU Faculty Senate, 1997-2000 Faculty Senate Executive Committee 1991-92, 1997-2000 Faculty Senate Committee on University Planning, 1999-2000 Faculty Senator 1990-92, 1993-2000, 2001-present Faculty Affairs Committee of the Faculty Senate 1994-95 Chair, KSU's Developing Scholar Program, 2000 University Strategic Planning Committee, 1999 Chair, Task Force on Enhancing Retention and Graduation Rates for Minority Students, 1999-00 Task Force on Appeal and Grievance Procedures, 1997-98; Task Force on Equity Issues, 1999-00 Dean of Arts and Sciences’ Review Committee 1995 Adhoc Committee on International Activities Center 1995-1998 Kansas Computer Planning Committee--KSTAR/NSF EPSCoR 1995-97 Task Force on High Performance Supercomputing, 1998-99 Selection Committee for Sloan Mentoring Fellowships 1994-96 Search Committee for Theoretical Bio-Chemist, 1996; Theoretical Chemist, 1996 Search Committee for Co-Director Affirmative Action 1996 Common University Degree Requirement Committee 1988‑90 Member International Activities Council, 1989-92 President's Commission on Multicultural Affairs 1990-present Search Committee for Dean, College of Arts and Sciences, 2002-03 Presidential Lecturer 1990-1999 Director, Center for Scientific Supercomputing, 1997-2000 Served on numerous Departmental Committees
OTHER PROFESSIONAL SERVICE: 1. Member, Editorial Board, Journal of Theoretical and Computational Nanoscience, 2003 –. 2. Member, Advisory Editorial Board, Journal of Physics: Condensed Matter, IOP, 2006 –. 3. Scientific Advisor, NOVA science program, Public Broadcasting Service, 2006 –. 4. Member, Board of Directors, GIK Institute of Technology, Topi, Pakistan, 2004-2006. 5. Moderator, panel on Future Directions in Computational Nanocatalysis, Center for Functional Nanomaterials, Brookhaven National Laboratory, Tarrytown, October 19-21, 2005. 6. Member, Scientific Review Panel, BES Division, Oak Ridge National Laboratory, January 2006 7. Organizer of condensed matter physics program at International Nathiagali Summer College held annually at Nathiagali, Pakistan and partially funded by NSF, 1998-present. 8. Executive Committee, Division of Materials Physics, American Physical Society, 2002-2005 9. Reviewer of research proposals for funding agencies like the National Science Foundation, Department of Energy, Petroleum Research Fund, International Science Foundation, National Research Council of Hong Kong, Swedish Research Council and International Center for Theoretical Physics, Trieste. 10. Regular referee of manuscripts for a number of high impact professional journals. 11. Member external evaluation committee for Condensed Matter Physics, Swedish Research Council, 2004 - 2005. 12. Proposal evaluation panel member for several NSF and DOE funding initiatives like NIRT, Nanoscale Modeling, IGERT, IMR/MRI, etc. 13. Participant in several site visits for research Centers conducted by NSF and DOE 14. Member of APS site visit team for “Improving the climate for women” in Physics departments. 15. Co-organizer, Focused Session on "Surfaces, Interfaces and Growth of Thin Films," APS March Meeting 2001, Seattle. 16. Co-organizer, Focused Session on "Computer Simulations of Complex Materials," APS March Meeting 2004, Montreal. 17. Local Organizing Committee, 11th International Conference on Vibrations at Surfaces, June 6-10, 2004, Maine. 18. International Organizing Committee, biannual meetings on Vibrations at Surfaces (VAS). 19. Co-organizer, 11th International Workshop on Surface Dynamics, Rolla, Missouri, Oct. 4-6, 2003. 20. Co-organizer, 10th International Workshop on Surface Dynamics, El Escorial, Spain, June, 2001. 21. Chair, 9th International Workshop on Surface Dynamics, Charlottesville, Virginia, June, 1999. 22. Organizer, 23rd Midwest Solid State Theory Symposium, Manhattan, Kansas, October, 1995. 23. "Opponent" (external examiner) for the thesis defense of T. Hjelt, Helsinki Institute of Technology, Helsinki, Finland, November, 1999. 24. "Opponent" for the thesis defense of Karin Carlin, Chalmers Institute of Technology, Goteborg, Sweden, May, 2003. 25. Served as examiner of Ph.D. thesis of Dr. Ilpo Vattulainen, Helsinki Institute of Technology, Finland, November 1997. 26. Serving/served on numerous Ph.D. Supervisory Committees at Kansas State University. 27. Served as Faculty Mentor, as part of a Sloan Foundation Grant to: Dr. Jingyu Lin, Assistant Professor, Physics, 1993; Dr. Csilla Duneczky, Assistant Professor, Chemistry, 1994. 28. Presented Workshop on "Annual, Tenure, and Post-Tenure Reviews: Balancing Process, Productivity, and Perceptions" with Provost J. Coffman and Dr. B. Fenwick, Seventh AAHE Conference on Faculty Roles and Rewards, San Diego, January 21-24, 1999. 29. Presented Workshop on "Annual and Post-Tenure Reviews in the Light of Scholarship Reconsidered" with Provost J. Coffman and Dr. B. Fenwick, Eighth AAHE Conference on Faculty Roles and Rewards, New Orleans, February 3-6, 2000. 30. Helped establish Developing Scholars program at Kansas State University which aims to engage incoming students from historically underprivileged groups in scholarly activities with faculty, CURRENT AND VERY RECENT RESEARCH GRANTS AND CONTRACTS 1. Title: Structure, Dynamics &Thermodynamics of Complex Metal Surfaces and Nanoparticles Amount: $300,000 Agency: Department of Energy Period: 3 years (2005-2008) Role: Principal Investigator
2. Title: Parallel Data Mining for Nanoscale Kinetic Monte Carlo Simulation Models Agency: NSF-ITR Period: 5 years (2004 – 2009) Amount $ 1,002,000 (Rahman’s part ~ $600,000) Role: Principal Investigator (in collaboration with W. Hsu, V. Wallentine and J. Amar)
3. Title: Controlling Structural, Electronic, and Energy Flow Dynamics of Catalytic Processes through Tailored Nanostructures Amount: $307,050 (Rahman’s part) Agency: DOE Period: 3 years (2003-2006) Role: PI (in collaboration with T. Heinz, S. O’Brien, and L. Bartels)
4. Title: Chemisorption Studies at Metal Surfaces Amount: $315,000 + $27,300 (International Supplement) Agency: National Science Foundation Period: 3 years (2002-2005) (awaiting decision on renewal) Role: Principal Investigator
5. Title: US-Turkey Collaborative Research: Studies of Intermetallic Nanostructures Amount: $40,000 Agency: National Science Foundation Period: 3 year (2003-2006) Role: Principal Investigator
6. Title: Kinetics of Diffusion Driven Processes on Metal Surfaces Amount: $66,500 Agency: US-Civilian Research Development Foundation (CRDF) Period: 2 years (2004-2006) Role: Principal Investigator (Oleg Trushin as Russian collaborator)
7. Title: 29th International Nathiagali Summer School (travel grant) Amount: $20,000 Agency: National Science Foundation Period: 2 year (2003-2005) Role: Principal Investigator
8. Title: Higuchi Endowment Research Award Amount: $10,000 Agency: University of Kansas Period: 2003-present Role: Principal Investigator
9. Title: Targeted Excellence Initiative: Biomaterials by Design Amount: $140,000 (Rahman’s part) Agency: Kansas State University Period: 2004-2007 Role: Co-Principal Investigator (Susan Sun from Grain Science as PI)
10. Title: Evolution of Nanoscale Film Morphology Amount: $1,070,834 Agency: National Science Foundation Period: 3 years (2000-2004) Role: Principal Investigator (with Einstein, Fichthorn, and Evans as Co-PI’s)
11. Title: International Collaboration with Helsinki Technical University: Supplement to Project: Evolution of Nanoscale Film Morphology Amount: $100,000 Agency: National Science Foundation Period: 3 years (2001-2004) Role: Principal Investigator
12. Title: Single Molecule Magnets for Quantum Computing (NER) Amount: $100,000 Agency: NSF Period: 1 year (2003-2004) Role: Principal Investigator
PROPOSALS PENDING
1. Title: NIRT: Multiscale Modeling of Bio-inspired Active Nanosystems Amount: $1,553,837.00 (requested) Agency: NSF Period: 4 years Role: Principal Investigator (with 3 Co-PI’s)
2. Title: Theoretical Studies of the feasibility of single molecule magnets for quantum computing Amount $450,222 (requested) Agency: ARO Period: 3-years Role: Principal Investigator
3. Title: Theoretical Studies of Chemisorption and Reactions at Catalyst Surfaces (renewal) Amount $460,793 (requested) Agency: NSF Period: 3-years Role: Principal Investigator
PREVIOUS RESEARCH GRANTS AND CONTRACTS 1. Title: Theoretical Study of Vibrations at Surfaces with and without Adsorbates Amount: $118,200 + $20,400 Agency: National Science Foundation Period: 4 years (1984-1988) Role: Principle Investigator
2. Title: Equipment for Large Scale Computing Facilities Amount: $7,579 + 75 hours CPU time on the CRAY at Urbana Agency: National Science Foundation Period: 1 year (1985-86) Role: Principle Investigator
3. Title: Vibrations Localized at Surfaces and Their Dispersion Amount: BF 432,000 (Belgian Francs) Agency: NATO Scientific Research Period: 3 years (1984-1987) Role: Principle Investigator
4. Title: Structure and Dynamics of Rare Gas Overlayers on Metals Amount: $29,400 Agency: National Science Foundation Period: 1 year (1990-1991) Role: Principal Investigator
5. Title: Structure and Dynamics at Metal Surfaces: Temperature Dependent Studies Amount: $135,000 Agency: National Science Foundation Period: 3 years (1992-1995) Role: Principal Investigator
6. Title: Materials Research and Synthesis (Cluster #2 Bimetallics) Amount: $45,000 (one graduate student and supplies) Agency: NSF-EPSCoR Period: 3 years (1992-1995) Role: Co-Investigator with P.M.A. Sherwood as PI
7. Title: Acquisition of a High End Computing and Visualization Facility Amount: $610,380 (includes KSU match) Agency: National Science Foundation Period: 2 1/2 years (1994-1997) Role: Principle Investigator
8. Title: Diffusion on Metal Surfaces Amount: Post-doctoral funds for Dr. Ulrike Kürpick Agency: Deutsche Forschungs Gemeineschaft Period: 2 years (1995-97) Role: Mentor for Dr. Kürpick
9. Tite: 23rd, 25th and 26th,, 28th International Nathiagali Summer School (travel grants) Amount: $65,000 Agency: National Science Foundation Period: 5 years (1997, 1999-2001) Role: Principal Investigator
10. Title: Upgrading of a High Performance Computational Facility Amount: $350,000 (NSF), $151,910 (KSU Match) Agency: National Science Foundation Period: 3 years (1997-2000) Role: Principle Investigator
11. Title: Kansas Center for Advanced Scientific Computing Amount: $237,783 + $29,054 Agency: NSF-EPSCoR Period: 4 years (1996-2000) Role: Co-PI (Professor S.I. Chu at KU is PI)
12. Title: Atomistic Studies of Nanotribology: Finite Temperature Energetics and Dynamics Amount: $187,500 Agency: DOE-EPSCoR and K-TECH Period: 3 years (1998-2001)
13. Title: Structure, Dynamics and Thermodynamics at Metal Surfaces Amount: $344,899 Agency: Department of Energy Period: 8 years (1997-2005) Role: Principal Investigator
14. Title: Chemisorption Studies at Metal Surfaces Amount: $240,000 Agency: National Science Foundation Period: 3 years (1999-2002) Role: Principal Investigator
PRESENT SCIENTIFIC COLLABORATORS
· Professor Tapio Ala-Nissila, Helsinki University of Technology, Finland · Professor G. Ertl and Dr. Karl Jacobi, Fritz Haber Institute,Berlin, FRG · Professors Michael Tringides and James Evans, Iowa State University · Drs. Klaus Peter Bohnen and Rolf Heid, Forschungszentrum Karlsruhe, Karlsruhe, FRG · Dr. Claude Henry, CNRS, Marseille, France · Dr. Ercan Alp, Argonne National Laboratory, Illinois · Dr. Matti Alatalo, Laappeenranta University of Technology, Finland · Dr. Petri Salo, Helsinki University of Technology, Finland · Dr. Thomas Greber, University of Zurich, Switzerland · Dr. Sondan Durukanoglu, Istanbul Technical University, Turkey · Dr. Oleg Trushin, Russian Academy of Sciences, Jaroslavl, Russia · Professor Ludwig Bartels, University of California, Riverside · Professor Tony Heinz, Columbia University, New York · Professor Stephen O-Brien, Columbia University, New York · Dr. Zdenek Chvoj, Institute for Physics, Czech Academy of Sciences, Prague.
A Summary of Accomplishments and Interests
As a faculty member at Kansas State University, my goal has been to lay the ground work for long-term initiatives relevant to my responsibilities in the areas of research, teaching and service which not only add to my personal success but also become part of the academic infrastructure of the University. As examples of such endeavors I cite the establishment of the following, keeping in mind, of course, that in reaching these goals I have been fortunate to have had the help and cooperation of several colleagues from within and without the department: a) a viable research program in theoretical modeling of surfaces and nanostructures (http://www.phys.ksu.edu/personal/rahman ) consisting of 9-10 researchers (about 5-6 graduate students, 3-4 post-docs/senior researchers, 1-2 visitors) and extramural funding which has included substantial grants such as the National Science Foundation’s initiative in Nanoscale Modeling and Simulation and ITR. b) a center for scientific supercomputing approved by the Kansas Board of Regents and funded initially through two competitive grants (NSF-ARI and NSF-MRI) and matching funds from Kansas State University; c) a program aimed at enhancing the retention and graduation rates of undergraduate students from historically underprivileged groups: Developing Scholars (http://www.ksu.edu/scholars/). d) an extensive record of teaching physics courses at all levels (undergraduate, graduate, non-science, engineering, pre-meds, and physics majors).
Some salient features of these accomplishments are noted below.
RESEARCH PROGRAM IN MODELING OF COMPLEX MATERIALS
Our research is focused on theoretical and computational modeling of materials with particular interest in understanding mechanisms that control epitaxial growth and morphological evolution, friction and adhesion, and chemical reactivity of nanostructured surfaces and nanoparticles. Very recently we have also ventured into developing the tools for understanding and modeling the properties of biomaterials like peptides and proteins. The importance of this field is technological (thin film growth, nanotechnology for drug delivery, novel materials, catalysis, corrosion, lubrication, etc.) and also fundamental. It raises questions about the nature of the bonding between atoms and molecules in regions of low symmetry and complex local environment and how this bonding is affected by the electronic structure, microscopic geometry, atomic coordination and elemental characteristics of the atoms and molecules. In addressing these and related questions about the electronic structure, a distinct and important aspect of our work is also to probe the temperature dependencies of the properties, as accurately as feasible, so as to understand the behavior in laboratory environments. To achieve this our goal is to develop the framework for multiscale modeling of materials in which comprehensive understanding developed at the atomic scale provides input parameters and physical insights for further examination of systems at larger length and time scale (mesoscopic). These studies have considerable predictive power and are expected provide the knowledge base necessary for tailoring functional materials by design.
The field as such has experienced phenomenal development in the past years because of the coupling of experimental techniques like Scanning Tunneling and Atomic Force Microscopy, which probe atoms in the real space, to the existing multitude of powerful spectroscopic and scattering methods which provide information in the momentum space. As a result, intriguing and systematic experimental data on the structure, dynamics, growth, morphological evolution and reactivity of surfaces and nanoparticles continue to become available. Our theoretical work in this area, essential for the interpretation of some fascinating experimental data, proceeds on several fronts. At the ground level, many-body, semi-empirical interaction potentials are used to understand both energetics and dynamics of systems of interest. Such calculations have the advantage that, with the help of modern high-performance computers, they can be applied to systems consisting of several thousands to hundreds of thousands of atoms, thereby making the application feasible for realistic systems i.e. ones with defects, impurities and multi-components. With this approach we have examined the temperature dependent characteristics of surfaces with a wide range of geometries (flat, stepped and kinked) and elemental compositions (pristine metals, alloys), with and without adatoms, vacancies, and their clusters, and of metallic nanocrystals. These calculations include the full dynamics of the system and have important bearing on thin film growth process, and on the stability and thermodynamics of surfaces and nanoparticles. They have also provided the guidelines for more sophisticated calculations based on ab initio methods, as discussed below.
Our second approach is based on ab initio quantum mechanical calculations and offers as accurate a technique as is currently feasible for complex systems. Here the electronic structure of materials and heterogeneous structures, and a limited set of their dynamics, are examined through the usage of density functional theory with reliable approximations for the exchange-correlation terms for treating the valence electrons, while resorting to ab initio pseudopotentials methods for dealing with the core electrons. For systems requiring a more detailed analysis we resort to all-electron methods within the density functional theory. Presently such methods are feasible for systems consisting of a few hundred atoms. The challenge in this area is to make such schemes tractable for complex, multi-component, functional, and active nanosystems. Such developments are expected to pave the way for comprehending processes like catalysis, corrosion, and a range of novel phenomenon at the nanoscale, from microscopic principles. Recently, we have developed ab initio electronic structure code which are based on real (coordinate) space and do not require the system to be inherently periodic. This code is particularly apt for modeling systems with disorder, multi-components and/or reduced symmetry.
By combining ab initio electronic structure calculations of the system energetics with kinetic Monte Carlo simulations, we are carrying out selective studies of the temporal and thermal evolution of chemisorbed metal and oxide surfaces and nanoparticles. To properly map out the phase diagram for chemical reactions on nanostructured surfaces, for a range of gas pressures, we also calculate the Gibbs free energy and thus incorporate ab initio input into calculations of the system thermodynamics. A further addition to our computational framework is the development of a “self-learning” kinetic Monte Carlo technique in which the energetics of systems are calculated on the fly as needed with the help of a pattern recognition scheme used to identify the unique environment of the diffusing entity. The virtue of this method is that the system evolves in time with atomistic processes of its choice, rather than choosing them from an apriori list that is ordinarily provided as input. Of course, with enough computational resources the energetics may be calculated from ab initio methods. This type of multifaceted approach which includes contributions from the system energetics, dynamics and kinetics, we have the ability to carry out accurate studies of a range of phenomena on surfaces and nanostructures which in turn can be tested by direct comparison with experimental data. The combined usage of methods with varying reliability and feasibility also gives our work versatility. The ab initio calculations are used to check the validity of the semi-empirical ones and to gain insights into mechanisms underlying phenomena of interest at microscopic levels. These calculations also provide parameters for the development of robust model potentials for further investigations.
With these theoretical techniques, we have succeeded in isolating the microscopic features in the bonding between atoms that give rise to the observed structural and dynamical characteristics on surfaces of the transition metals like Ag, Cu, and Ni, and s-p bonded metals like Mg, Al and Li. For example, we have traced the origin of certain experimentally observed vibrational modes on Ni(977), Cu(511) and Cu(211) to changes in the relaxations and force fields at and near the step atoms. Similarly, with our proposed recipe for the calculation of diffusion coefficients, we have predicted a mechanism for interlayer transport for homo-epitaxial growth on Ag(100) that appears to confirm experimental findings. In the case of Mg surfaces, on the other hand, we were able to establish the connection between the nature of the surface relaxation (inward or outward) and the surface electronic charge densities brought about in the creation of the surface. This explains why the top layer atoms on some surfaces of Mg move outward while those on others relax inwards. Similarly in our studies of chemisorbed overlayers on metal surfaces, we have been able to explain adsorbate induced effects like surface reconstruction, stress, and charge transfer, on the basis of changes in the surface electronic structure. One example of such work is our mapping of the path to C induced surface reconstruction of Ni(100). Furthermore, in connection with recent measurements of a striking anisotropy in reflection spectroscopy from two types of atomically-stepped surfaces, our calculations were able to the trace the difference to the local electronic structure of atoms in particular geometries on the surface. Similarly in a set of recent studies on nanostructured surfaces of Cu and Pd, we were able to show the site selectivity in the adsorption of gases like S and C is guided by the local surface geometry and electronic structure. In particular we were able to show the conditions under which an impurity like S or C acts as a poison, while alkali adsorption helps enhance the reactivity of these metal surfaces. On the issue of factors that influence surface reactivity, we have recently provided a rationale for why ammonia prefers to decompose on the steps of Ni surfaces rather than on Ni terraces or Pd steps and terraces. The above and related applications have helped us establish the role played by the nature of the local bonding in determining the characteristics of systems of interest.
Another aspect of our research has been the isolation of the contribution of atomic vibrations to quantities like the free energy of a system which is ultimately a measure of structural stability of systems. We find this contribution to be significant and cannot be ignored. Our work has established that the inclusion of the dynamics of the lattice is critical to understanding microscopic processes that govern the structural stability of surface nanostructures. In the case of nanocrystals of transition metals also, we find novel properties to arise for lattice dynamical contributions which we find to be distinct from those of bulk material. The importance of vibrational entropy extends also to bimetallic alloy surfaces and nanoalloys in which we find them to play a critical role in compositional order-disorder transition and in surface segregation.
HIGH PERFORMANCE SCIENTIFIC COMPUTING FACILITY Together with the help of several colleagues, I was instrumental in establishing a high performance supercomputing and scientific visualization facility at Kansas State University. Funding for the project was obtained from the National Science Foundation and from Kansas State University. The facility became operational in 1995 and served as the computational workhorse for a number of faculty members in the colleges of the Arts and Sciences and of Engineering whose research interests ranged from modeling of materials, to atomic and molecular science to fluid dynamics. Initially the facility consisted of a powerful Symmetric Multi‑processor consisting of forty-eight processors of the HP/Convex Exemplar S and V class machines. Clusters of high‑end workstations and PC’s capable of performing high quality graphics and visualization were also acquired. The establishment of the facility led to the formation of a Center for Scientific Supercomputing, for which I served as the Director from 1997-2000. Seminars, workshops, and symposia on recent developments in computational techniques and their applications were organized. These activities were particularly beneficial to students and junior scientists who were able to make immediate usage of parallel programming and other computational innovations. Although financial constrains and ever-evolving trends in computer technology have made this center defunct, its importance in enabling groups like ours to plunge into sophisticated research in the area of computational science cannot be denied. For our present needs we have recently designed and assembled a Beowulf cluster consisting of 26m nodes of Pentium IV and additional 32 nodes of Xion processors. Plans are in place for doubling the capacity of the cluster in the near future.
DEVELOPING SCHOLARS PROGRAM
As chair of KSU's Committee on Enhancement of Retention and Graduation Rates of Minority Students, and with the help of several colleagues, I facilitated the establishment of a program, "Developing Scholars for Kansas," which aims at engaging students from historically under-represented groups in scholarly activities with KSU faculty. Program of this type are already operational at several universities, for example a very successful one at the University of Michigan. At Kansas State University, the program was initiated in Fall 2000 and has successfully entered its fifth year. It has about 60 undergraduate students enrolled per year. A large pool of faculty participants, an academic and an administrative director, and an ever-increasing demand from the participants have made this program a success story for Kansas State University, as evident from the yearly poster presentations of the research activities of involved students (typically freshmen).
TEACHING AND EDUCATION INTERESTS
At Kansas State University, I have had the opportunity to teach physics to graduate and undergraduate students, at all levels. The graduate level courses are naturally exciting as one is able to carry one’s research findings and techniques directly to the classroom. I have enjoyed teaching Solid State Physics and the several core courses that are offered to graduate students, whenever the opportunity has come up. However, at KSU there is a great demand for high quality undergraduate instructors for a number of service courses that are offered. I happen to be among the group of colleagues expected to take on the task. I take this responsibility with pleasure, as undergraduate courses, particularly those for non-science major have offered me a different type of challenge and thrill. As an example, I have enjoyed my assignment of the recent past (2001-2004) in which I taught a specially designed course for students who are interested in becoming elementary school teachers. This course tends to be highly interactive and the usage of “Classtalk” enables the instructor to make each student respond unobtrusively. The main point of departure from regular courses is the exploratory and hands-on approach and the use of the paradigm of “learning cycles.” Students are made to explore the concepts themselves in a set of guided observations before the material is discussed in class. Further, by following the lecture with a set of laboratory applications of the concepts, students are able to grasp some of the difficult concepts in physics. I found this course to be both challenging and rewarding for the students and myself. Actually, the teaching methodology adopted in this special course can easily be transferred to other service courses that we teach. It is something that I am now pursuing, to the extent possible, in the algebra based two-semester course that I am presently teaching. In my wish list, given the opportunity and the resources, I would like to develop courses that are multidisciplinary in nature and geared towards student who are interested in the area of nano-science and engineering. It would be ideal to teach such a course with a group of faculty from several relevant disciplines. In these courses, as in others, my interest would be to cultivate as much inquiry and critical thinking, as possible. In doing so, my approach is to engage students in discussions and projects, in addition to regular lectures.
RECENT PUBLICATIONS (PAST FIVE YEARS):
1. K.-Y. Kwon, K. L. Wong, G. Pawin, L. Bartels, S. Stolbov, and T. S. Rahman, Unidirectional adsorbate motion on a high-symmetry surface: “Walking” molecules can stay the course, Phys. Rev. Lett., 95, 166101 (2005); see also highlight in Physics News Update (AIP) No751 #2 (2005) and http://www.aip.org/pnu/2005/split/757-1.html for its selection as one of top 25 stories for 2005. 2. S. Stolbov, T. S. Rahman, “First principles study of some factors controlling the rate of ammonia decomposition on Ni and Pd surfaces,” J. Chem. Phys.123, 204716, (2005). 3. M.O. Jahma, M. Rusanen, A. Karim, I.T. Koponen, T. Ala-Nissila and T.S. Rahman, “Diffusion and submonolayer island growth during hyperthermal deposition on Cu(100) and Cu(111),” Surface Science 598, 246 (2005). 4. S. Stolbov, S. Hong, A. Kara, and T. S. Rahman, “Origin of the C induced p4g reconstruction of Ni(001),” Phys. Rev. B 72,155423 (2005); also selected for the October 31, 2005 issue of Virtual Journal of Nanoscale Science & Technology (AIP, APS) http://www.vjnano.org/. 5. O. Trushin, A. Karim, A. Kara , and T. S. Rahman, “Self-learning kinetic Monte Carlo method: Application to Cu(111),” Phys. Rev. B 72, 115401 (2005). 6. S. Hong, T. S. Rahman, R. Heid and K. P. Bohnen, “First principles calculations of the phonon dispersion curves of H on Pt(111),” Phys. Rev. B 71, 245409 (2005). 7. A. Kara and T. S. Rahman, “Vibrational dynamics and thermodynamics of surfaces and nanostructures,” Surf. Sci. Rep. 56, 159 (2005). 8. |