Size-Dependent Deformation and Adsorption Behavior of Carbon Monozide, Hydrogen, and Carbon on Pyramidal Copper Clusters

摘要：

Density functional calculations are implemented to study the interaction of CO. H, and C with a sequential growth of Cu clusters with a special structure (5 ≤ n ≤140, where n is the number of atoms). The cohesive energy Ec and average bond length Javd of the relaxed Cu clusters increase monotonically as the layer number of the clusters l increases. The adsorption energy Ead values have a sequence of C/Cu < H/Cu < CO/Cu (adsorbate/substrate). The E3d(l) functions are found to be parabola-like for all adsorption systems, with the maximum values at /=5-6 where dave ≈ 2.56 A. Which is approximately equal to the atomic distance of Cu in bulk crystals. The binding strength between the adsorbate and substrate, or -Ead(J), is inversely proportional to their corresponding bond length d.

作者: W.Liu Y.H.Zhao E.J.Lavernia Q.Jiang

作者单位: Key Laboratory of Automobile Materials, Ministry of Education, and Department of Materials Science a Department of Chemical Engineering and Materials Sciences, University of California, Davis, Californ Key Laboratory of Automobile Materials, Ministry of Education, and Department of Materials Science a

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 1216-1221

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）