Density Functional Theory Study on the Adsorption of HCNH and CNH_2 on Cu(100) Surface  

作　　者：李奕 胡建明 章永凡 李俊篯 

机构地区：[1]College of Chemistry and Chemical Engineering,Fuzhou University [2]State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,The Chinese Academy of Sciences [3]Training Department,Command Academy of Fuzhou,The Chinese People’s Armed Police Force

出　　处：《Chinese Journal of Structural Chemistry》2008年第10期1205-1213,共9页结构化学（英文）

基　　金：the National Natural Science Foundation of China(20673019,20773024);the Science Foundation of Fujian Province (2006J0256, Z0513005);the Funding of Fuzhou University(XRC-0732, 2008-XQ-07)

摘　　要：The HCNH and CNH2 adsorption on different coordination sites of Cu（100） was theoretically studied considering the cluster approach. The present calculations show that the bridge site is the most favorite for CNH2 perpendicularly adsorbed on the Cu（100） surface via the C atom. For HCNH absorbed on the Cu（100） surface, the parallel adsorption mode with the C and N atoms nearly directly above the adjacent top sites of Cu（100） surface is the most favored. Both CNH2 and HCNH are strongly bound to the Cu（100） surface with CNH2 which is lightly stable （2.51 kJ·mol^-1）, indicating that both species may be co-adsorbed on the Cu（100） surface.The HCNH and CNH2 adsorption on different coordination sites of Cu（100） was theoretically studied considering the cluster approach. The present calculations show that the bridge site is the most favorite for CNH2 perpendicularly adsorbed on the Cu（100） surface via the C atom. For HCNH absorbed on the Cu（100） surface, the parallel adsorption mode with the C and N atoms nearly directly above the adjacent top sites of Cu（100） surface is the most favored. Both CNH2 and HCNH are strongly bound to the Cu（100） surface with CNH2 which is lightly stable （2.51 kJ·mol^-1）, indicating that both species may be co-adsorbed on the Cu（100） surface.

关 键 词：density functional theory ADSORPTION CNH2 HCNH Cu（100） surface 

分 类 号：O647.3[理学—物理化学]