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

作     者：肖海燕 赖文珍 谢代前 鄢国森 

作者机构：Department of Chemistry Sichuan University Chengdu 610064 China Institute of Theoretical and Computational Chemistry Department of Chemistry Nanjing University Nanjing 210093 China 

基　　金：This work was supported by the National Natural Science Foundation of China(Grant No.20173036) the Special Doctoral Research Foundation of the Ministryof Education the Teaching and Research Award Program for Outstanding Young Teachers in Higher Education Institutions of the Ministry of Education the Start-Up Founding of Nanjing University 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2003年第46卷第5期

页      码：425-430页

摘      要：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.

主 题 词：DFT, generalized gradient approximation, CO, Rh(111), vibrational frequencies. 

学科分类：081704[081704] 07[理学] 070304[070304] 08[工学] 0817[工学-轻工类] 0703[理学-化学类] 

核心收录：

D　O　I：10.1360/03yb0014

馆 藏 号：203109456...