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Density Functional Theory Study on the Adsorption of HCNH and CNH₂ on Cu（100） Surface

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【Author】 LI Yia,b HU Jian–Mingb,c ZHANG Yong-Fana,b LI Jun-Qiana,b② a(College of Chemistry and Chemical Engineering,Fuzhou University,Fuzhou,Fujian 350002,China) b(State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,The Chinese Academy of Sciences,Fuzhou,Fujian 350002,China) c (Training Department,Command Academy of Fuzhou,The Chinese People’s Armed Police Force,Fuzhou,Fujian 350002,China)

【机构】 College of Chemistry and Chemical Engineering,Fuzhou University； State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,The Chinese Academy of Sciences； Training Department,Command Academy of Fuzhou,The Chinese People’s Armed Police Force；

【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.更多还原

【Abstract】 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.更多还原

【关键词】 density functional theory； adsorption； CNH2； HCNH； Cu(100) surface；
【Key words】 density functional theory； adsorption； CNH2； HCNH； Cu(100) surface；

【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)

【文献出处】结构化学 ,Chinese Journal of Structural Chemistry , 编辑部邮箱 ,2008年10期

【分类号】O647.3
【被引频次】1
【下载频次】19

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Density Functional Theory Study on the Adsorption of HCNH and CNH2 on Cu（100） Surface

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Density Functional Theory Study on the Adsorption of HCNH and CNH₂ on Cu（100） Surface