Hostname: page-component-745bb68f8f-mzp66 Total loading time: 0 Render date: 2025-02-05T06:27:11.493Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab-Initio Simulations to Study the Configurational Entropy of Column IV Microclusters

Published online by Cambridge University Press:  16 February 2011

Stefan Klemm ,
David A. Drabold  and
Otto F. Sankey
Stefan Klemm
Affiliation:
Department of Physics, University of Notre Dame, Notre Dame, IN 46556 andThe Minnesota Supercomputer Center, Inc., 1200 Washington Ave. So., Minneapolis, MN 55415.
David A. Drabold
Affiliation:
Department of Physics, University of Notre Dame, Notre Dame, IN 46556
Otto F. Sankey
Affiliation:
Department of Physics, Arizona State University, Tempe, Arizona 85287
Get access

Abstract

We directly simulate the dynamics of carbon and silicon clusters to study the relevance of the probability distribution of coordinates to experimentally measured phenomena. We believe that the high temperature conformations are not necessarily related to the ground state minimum, and that care should be exercised when comparing ground state T = 0 calculations to experiments performed at high temperature.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 307
Copyright
Copyright © Materials Research Society 1990

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Feuston, B.P., Kalia, R.K. and Vashishta, P., Phys. Rev. B 35, 6222 (1966).Google Scholar
2. Raghavachari, Krishnan and Rohlfing, Celeste McMichael, J. Chem. Phys. 89, 2219 (1988).Google Scholar
3. Raghavachari, Krishnan and Rohlfing, Celeste McMichael, Chem. Phys. Lett. 143, 428 (1988).Google Scholar
4. Parasuk, V. and Almlöf, J., J. Chem. Phys. 91, 1137 ( 1989).Google Scholar
5. Stillinger, F. H. and Weber, T. A., Phys. Rev. B 31, 5262 (1985).Google Scholar
6. Jaynes, E.T., Phys. Rev. 106, 620 (1957).Google Scholar
7. Sankey, Otto F. and Niklewski, David J., Phys. Rev. B 40, 3979 (1989).Google Scholar
8. Drabold, David A., Klemm, Stefan, Wang, R.-P., Dow, J.D., and Sankey, Otto F. to be published; Sankey, Otto F. and Niklewski, D.J., Drabold, David A., and Dow, J.D., Phys. Rev. B, 42, XXXX (1990).Google Scholar
9. Harris, J., Phys. Rev. B. 31, 1770 (1985)Google Scholar
10. Hamann, D.R., Schlüter, M., and Chiang, C., Phys. Rev.. Lett. 43, 1494 (1979)Google Scholar
11. Jansen, R.W. and Sankey, O.F., Phys. Rev. B 36, 6520 ( 1987)Google Scholar
12. The quenching algorithm removes all kinetic energy from the system when the kinetic energy reaches a maximum. In the microcanonical ensemble, this is the point in coordinate space where the potential is a near a minimum. After the quench, the system evolves at the new constant energy until the kinetic energy again reaches a maximum and the system is again quenched. This procedure is repeated until a force criterion for convergence is reached. This criterion was typically that all forces be ≤ 10-5 eV/°A.Google Scholar
13. We used psuedo-atomic cutoff of rc = 5.0aB for these calculations. See Drabold, this volume, or reference [7].Google Scholar