Density functional study of structural and electronic properties of silaneadsorbed Si(100) surface

Ab initio total energy calculations based on a norm-conserving optimized ps eudopotential and density functional theory with a generalized gradient app roximation (GGA) have been used to study the structures and energetics in c onnection with Si(100) surface and the silane (SiH4) adsorbed Si(100) surfa ce. The electronic properties, i.e. layer-resolved density of state and ato mic-resolved density of state, of Si(100)-(2 x 2) surface and Si(100)-(2 x 2) (SiH3:H) surface have been calculated. The surface electronic states ari sing from the buckled Si=Si dimer are characterized to illustrate the bondi ng nature of Si(100)-(2 X 2) and Si(100)-(2 x 2) (SiH3:H). (C) 2000 Elsevie r Science B.V. All rights reserved.