Structure and Charge States of the Selected Hydrogenated Silicon Clusters Si2-Si8 by Non-Conventional Tight-Binding Method

Abstract

Structures of SinHm clusters in neutral, positive and double positive charge states have been calculated by nonconventional tight-binding method and molecular dynamics. An influence of the charge state and the termination by hydrogen of dangling bonds on cluster structures those are obtained as a result of chemical vapor precipitation in silane, is considered for the first time. Fully hydrogenated clusters have tetrahedral branched structures. Other isomers have forms of closed circles