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Atomic and Electronic Structure of Germanium Clusters at Finite Temperature Using Finite Difference Methods

Published online by Cambridge University Press:  10 February 2011

James R. Chelikowsky,
Serdar ÖĞüt,
X. Jingc,
K. Wu,
A. Stathopoulos and
Y. Saad
James R. Chelikowsky
Affiliation:
Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
Serdar ÖĞüt
Affiliation:
Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
X. Jingc
Affiliation:
Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
K. Wu
Affiliation:
Department of Computer Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
A. Stathopoulos
Affiliation:
Department of Computer Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
Y. Saad
Affiliation:
Department of Computer Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
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Abstract

Determining the electronic and structural properties of semiconductor clusters is one of the outstanding problems in materials science. The existence of numerous structures with nearly identical energies makes it very difficult to determine a realistic ground state structure. Moreover, even if an effective procedure can be devised to predict the ground state structure, questions can arise about the relevancy of the structure at finite temperatures. Kinetic effects and non-equilibrium structures may dominate the structural configurations present in clusters created under laboratory conditions. We illustrate theoretical techniques for predicting the structure and electronic properties of small germanium clusters. Spefically, we illustate that the detailed agreement between theoretical and experimental features can be exploited to identify the relevant isomers present under experimental conditions.

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