title: Theoretical investigation of the influence of ligands on structural and electronic properties of indium phosphide clusters.
abstract: Results of a theoretical study of the effects of including ligands on stoichiometric In(n)P(n) clusters are presented. We apply a parametrized density-functional method 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. 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, which 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 ligands that are added.
authors.affiliation: Physikalische Chemie, Universität des Saarlandes, 66123 Saarbrücken, Germany. s.roy@ mx.uni-saarland.de
authors.forename: Sudip
authors.initials: S
authors.lastname: Roy
authors.forename: Michael
authors.initials: M
authors.lastname: Springborg