A density-functional theory investigation on desorption of O_2 on Sn(111) and its comparison with initial oxidation on the X(111)(X=Si,Ge,Sn,Pb) surfaces

摘要

The first-principles calculations are performed to investigate the adsorption of O2 molecules on an Sn（111） 2×2 surface.The chemisorbed adsorption precursor states for O2 are identified to be along the parallel and vertical channels, and the surface reconstructions of Sn（lll） induced by oxygen adsorption are studied.Based on this,the adsorption behaviours of O2 on X（111）（X=Si,Ge,Sn,Pb） surfaces are analysed,and the most stable adsorption channels of O2 on X（111）（X=Si,Ge,Sn,Pb） are identified.The surface reconstructions and electron distributions along the most stable adsorption channels are discussed and compared.The results show that the O2 adsorption ability declines gradually and the amount of charge transferred decreases with the enhancement of metallicity.