| Density Functional Theory Study on the Adsorption of HCNH and CNH2 on Cu（100） Surface |
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| 引用本文： | LI Yia,b HU Jian–Mingb,c ZHANG Yong-Fana,b LI Jun-Qiana,b② a.Density Functional Theory Study on the Adsorption of HCNH and CNH2 on Cu（100） Surface[J].结构化学,2008,27(10):1205-1213. |
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| 作者姓名： | LI Yia b HU Jian–Mingb c ZHANG Yong-Fana b LI Jun-Qiana b② a |
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| 作者单位： | 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 |
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| 基金项目： | 国家自然科学基金，福建省科研项目，福州大学校科研和教改项目 |
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| 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.
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| 关 键 词： | 密度泛函理论 吸附作用 CNH2 HCNH |
Density Functional Theory Study on the Adsorption of HCNH and CNH2 on Cu(100) Surface |
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| LI Yi,HU Jian-Ming,ZHANG Yong-Fan,LI Jun-Qian.Density Functional Theory Study on the Adsorption of HCNH and CNH2 on Cu(100) Surface[J].Chinese Journal of Structural Chemistry,2008,27(10):1205-1213. |
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| Authors: | LI Yi HU Jian-Ming ZHANG Yong-Fan LI Jun-Qian |
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| 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. |
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| Keywords: | density functional theory adsorption CNH2 HCNH Cu(100) surface |
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