Theoretical study of small silicon clusters on a graphite layer

Abstract

In a series of recent experiments, the HOMO-LUMO energy gaps of small Si clusters deposited on a graphite substrate have been determined by Scanning Tunneling Microscopy (STM). The values obtained were found to be substantially smaller than the energy gaps of corresponding passivated clusters. This work considers dimensional reduction as a possible mechanism for a sizeable energy gap narrowing by the example of the system Si5. The impact of the graphite substrate on the deposited species is investigated in the framework of a pseudocluster model.