First-principles study of the adsorption of oxygen atoms on copper nanowires  

作　　者：MA LiangCai ZHANG JianMin XU KeWei 

机构地区：[1]College of Physics and Information Technology,Shaanxi Normal University,Xi’an 710062,China [2]School of Physics and Electrical Information Engineering,Ningxia University,Yinchuan 750021,China [3]Department of Physics,Xi’an University of Arts and Science,Xi’an 710065,China

出　　处：《Science China(Physics,Mechanics & Astronomy)》2012年第3期413-418,共6页中国科学:物理学、力学、天文学(英文版)

基　　金：supported by the National Natural Science Foundation of China (Grant No. 51071098);the State Key Development for Basic Research of China (Grant No. 2010CB631002)

摘　　要：By using first-principles calculations,we have systematically investigated the structural stability and electronic properties of a single oxygen atom adsorbed on the surface of foursquare Cu nanowires for a wide range of adsorption sites.In view of binding energy maximization,we found that the long bridge site at the edge of the Cu nanowires is the most stable site for oxygen adsorption,which is always slightly energetically favorable compared with the hollow site at the surface.The electron transferring from Cu atoms to O adatom and a significant polarization indicate the O-Cu chemical bond,showing some degree of ionic character.In addition,the hybridization between O-2p and Cu-3d states implies the O-Cu bond which also shows some degree of covalence character.The main factors which affect the oxygen preferred adsorption site are analyzed from the local geometrical configurations and electronic properties.By using first-principles calculations, we have systematically investigated the structural stability and electronic properties of a single oxygen atom adsorbed on the surface of foursquare Cu nanowires for a wide range of adsorption sites. In view of bind- ing energy maximization, we found that the long bridge site at the edge of the Cu nanowires is the most stable site for oxygen adsorption, which is always slightly energetically favorable compared with the hollow site at the surface. The electron transfer- ring from Cu atoms to O adatom and a significant polarization indicate the O--Cu chemical bond, showing some degree of ionic character. In addition, the hybridization between O-2p and Cu-3d states implies the O--Cu bond which also shows some degree of covalence character. The main factors which affect the oxygen preferred adsorption site are analyzed from the local geometrical configurations and electronic properties.

关 键 词：copper nanowire OXYGEN ADSORPTION first-principles calculation 

分 类 号：O488[理学—固体物理]