Adsorption of CN on Cu(100) Surface Studied by Density Functional Theory

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (13): 1185-1190. Next Articles

Cu(100)表面吸附CN的密度泛函研究

胡建明^1,2, 李奕¹, 李俊籛¹, 章永凡¹, 丁开宁¹

1. 福州大学化学化工学院, 福州, 350002;
2. 中国人民武装警察部队福州指挥学校科技教研室, 福州, 350002

投稿日期:2003-11-13 修回日期:2004-02-11 发布日期:2014-02-17
通讯作者: 李俊篯,E-mail:quant@fzu.edu.cn E-mail:quant@fzu.edu.cn
基金资助:
国家自然科学基金(Nos.20273013,20303002)、结构化学国家重点实验室基金(No.020051)、福建省重大自然科学基金(No.2002f010)和福建省科技三项基金(No.K02012)资助项目.

Adsorption of CN on Cu(100) Surface Studied by Density Functional Theory

HU Jian-Ming^1,2, LI Yi¹, LI Jun-Qian¹, ZHANG Yong-Fan¹, DING Kai-Ning¹

1. College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002;
2. Scientific and Technical Section, Command Academy of Fuzhou, Chinese People's Police Army, Fuzhou 350002

Received:2003-11-13 Revised:2004-02-11 Published:2014-02-17

Abstract

Using density functional theory (DFT), the adsorption of cyanide (CN) on the different sites of Cu(100) surface was studied with end-on and side-on geometries.Cu₁₄ cluster was used to simulate the surface.The present calculations show that it is more favorable than other adsorption sites for the CN to bond to the top site via carbon with the molecular axis perpendicular to the surface.The calculated C-N stretching frequencies are red-shifted, expect CN adsorbed on the top site via carbon.For CN bonded to the surface via the carbon, the results of the density of states (DOS) and the charge analysis show that there are a strong σ bonding and a weak π anti-bonding between Cu and CN molecules.

Key words: density functional theory, Cu(100)surface, cyanide, adsorption

Cite this article

HU Jian-Ming, LI Yi, LI Jun-Qian, ZHANG Yong-Fan, DING Kai-Ning. Adsorption of CN on Cu(100) Surface Studied by Density Functional Theory[J]. Acta Chimica Sinica, 2004, 62(13): 1185-1190.

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Cu(100)表面吸附CN的密度泛函研究

Adsorption of CN on Cu(100) Surface Studied by Density Functional Theory

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