Investigations into the structural and electronic properties of small clusters of silicon, gold and carbon

Abstract

In this work, the structural and electronic properties of small clusters of silicon gold and carbon were investigated by the application of ab initio theory. Investigations were carried out via density functional, MP2 and CCSD(T) theories. The optimized geometries and ground state candidates of several carbon clusters of containing eighteen, twenty and twenty two atoms were investigated. Their electronic spectra, along with those of a series of endohedral bimetallic gold complexes were investigated as well. Several spectral features were predicted for each, including the HOMO-LUMO gap and first excited singlets. In addition small clusters of Si6 were investigated, and the distorted octahedron was shown to be the ground state.