The first-principles calculations are performed to investigate the adsorption of O2 molecules on an Sn（lll） 2 × 2 surface. The chemisorbed adsorption precursor states for O2 are identified to be along the paral...The first-principles calculations are performed to investigate the adsorption of O2 molecules on an Sn（lll） 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（111） 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.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.51102009)the Fundamental Research Funds for the Central Universities,China(Grant No.JD1109)
文摘The first-principles calculations are performed to investigate the adsorption of O2 molecules on an Sn（lll） 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（111） 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.
