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Structures and vibrational frequencies of CO adlayers on Rh(111) surface

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【Author】 XIAO Haiyan 1, LAI Wenzhen1, XIE Daiqian 2 & YAN Guosen 1 1. Department of Chemistry, Sichuan University, Chengdu 610064, China; 2. Institute of Theoretical and Computational Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093, China Correspondence should be addressed to Xie Daiqian (email: dqxie@nju.edu.cn)

【机构】 Department of Chemistry； Sichuan University； Chengdu 610064； China； Institute of Theoretical and Computational Chemistry； Department of Chemistry； Nanjing University； Nanjing 210093； China；

【Abstract】 Density functional theory calculations within the generalized gradient approximation(GGA) have been carried out to study the structural and vibrational properties of carbon monoxide adsorption on Rh(111) surface. The optimized geometries, adsorption energies and vibrationalfrequencies have been obtained and the preferred binding sites have been determined. Theresults show that at low coverage CO prefers to adsorb at top site and at high coverage one molecule occupies top site while the two other molecules occupy hcp and fcc hollow sitesrespectively. The investigation of the vibrational properties of CO chemisorption on Rh(111) shows that the top C-O stretching frequency increases along with the increase of the coverage. The site assignments, optimized geometries and calculated vibrational frequencies are found to be in good agreement with the experimental results.更多还原

【关键词】 DFT； generalized gradient approximation； CO； Rh(111)； vibrational frequencies.；
【Key words】 DFT； generalized gradient approximation； CO； Rh(111)； vibrational frequencies.；

【文献出处】 Science in China(Series B) ,中国科学B辑(英文版) , 编辑部邮箱 ,2003年05期

【分类号】O641.1
【下载频次】41

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