Book of Abstracts Book of Abstracts - Universität Konstanz

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Theoretical Investigation of the Influence of Ligands on Structural and
Electronic Properties of Indium Phosphide Clusters
Sudip Roy, Michael Springborg
Physikalische Chemie, Universität des Saarlandes, 66123 Saarbrücken, Germany
Results of a theoretical study of the effects of including ligands on stoichiometric InnPn
clusters are presented. We apply a parameterized density-functional method 1 and consider
clusters with n up to above 70. As ligands we consider H atoms and CH3 groups, and the results
are compared with our earlier ones for the naked clusters 2 . We find that the ligands lead to only
smaller structural changes, but that an enhanced In-to-P electron transfer in the outermost parts
of the clusters, that we observed for the naked clusters, is largely suppressed, so that there is a
more homogeneous In-to-P transfer throughout the whole cluster. Adding the ligands leads in
most cases to an increase in the HOMO-LUMO gap and, therefore, also to an increase in the
stability of the clusters. However, we find also that the HOMO-LUMO gap depends critically
on the type, sites, and number of the ligands that are added.
References
[1] G. Seifert, D. Porezag, and Th. Frauenheim, Int. J. Quant. Chem., 58, 185 (1996).
[2] S. Roy and M. Springborg, J. Phys. Chem. B , 107, 2771 (2003)
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