First-principles electronic structure studies for the cluster modeled Si/Si(111) chemisorption system

Abstract

Ab initio density functional theory (DFT) methods have been employed to investigate the electronic structure of atomic clusters representing the T4 and H3 adatom bonding configurations of the Si(111)3×3R30°-Si reconstructed surface. The nature of the bonding between the Si adatom and its nearest neighbor atoms on the Si(111) surface is discussed by analyzing the density of states (DOS), projected DOS, charge distributions and the molecular orbital overlap population (MOOP). The results provide an explanation for the difference in stability between the T4 and H3 configurations.