Molecular orbital simulation of semiconductor and metal clusters

摘要

Within discussion of a bridge between inorganic chemistry concepts and molecular design of large structures some results of quantum chemical calculations based on the molecular orbital (MO) approach are considered. Four different homologous series of Cd{sub}xS{sub}y-cores for construction of an example of binary clusters are proposed and the calculation results are illustrated for Cd{sub}xS{sub}y (x≤17,y≤32) including also additionally joined hydrogen atoms and organic moieties. A dependence of geometry and electronic structure on cluster sizes and the nature of terminating groups is studied. The calculations of homonuclear metallic Ag{sub}n clusters on the example of Ag{sub}8 family are shown for a number of geometries. Properties of the clusters depend strongly on the optimized geometry, and each cluster can be predicted to behave like distinct molecules with own physical and chemical features. Thus, MO calculations are shown to open frontiers of direct theoretical studies of complex structures in cluster-based systems of the different chemical nature.