A density-functional theory investigation on desorption of O_2 on Sn(111) and its comparison with in

• 作 者: 胡自玉 万平玉 侯志灵 邵晓红
• 机 构: College of Science,Beijing University of Chemical Technology,
• 出 处: Chinese Physics B
• 发表日期: 2012年12期
• 关键词: desorption analysed adsorbed transferred listed bonding initially attributed deg

The first-principles calculations are performed to investigate the adsorption of O_2 molecules on an Sn(111) 2×2 surface.The chemisorbed adsorption precursor states for O_2 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 O_2 on X(111)(X=Si,Ge,Sn,Pb) surfaces are analysed,and the most stable adsorption channels of O_2 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 O_2 adsorption ability declines gradually and the amount of charge transferred decreases with the enhancement of metallicity.

The first-principles calculations are performed to investigate the adsorption of O_2 molecules on an Sn (111) 2 × 2 surface. The chemisorbed adsorption precursor states for O_2 are identified along be the parallel and vertical channels, and the surface reconstructions of Sn ( lll) induced by oxygen adsorption are studied. Based on this, the adsorption behaviors of O_2 on X (111) (X = Si, Ge, Sn, Pb) surfaces are analyzed, and the most stable adsorption channels of O_2 on X ) (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 O 2 adsorption ability declines gradually and the amount of charge decreased with the enhancement of metallicity.