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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
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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

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References

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