Неэмпирические расчеты кластеров полупроводников

Abstract

Results of nonempirica l quantum chemical MOLCAO calculations of different size semiconductor clusters are analysed. The clusters under study contain up to tens of atoms, and several series of CdxSy (x) 17, y j 32) are considered including also additionally joined hydrogen atoms and organic moieties. A dependenc e of geometry and electroni c structure on cluster sizes and the nature of terminating groups is investigated. A correspondenc e with experiment is indicated for these clusters.