文献类型：期刊文献

英文题名：Theoretical Study of Hydrogen Adsorption on Ruthenium Clusters

作者：Ge, Gui-Xian[1,2];Yan, Hong-Xia[1,2];Jing, Qun[1,2];Luo, You-Hua[3,4]

机构：[1]Shihezi Univ, Key Lab Ecophys, Sch Sci, Xinjiang 832003, Peoples R China;[2]Shihezi Univ, Dept Phys, Sch Sci, Xinjiang 832003, Peoples R China;[3]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[4]Henan Univ, Inst Theoret Phys, Kaifeng 475001, Peoples R China

年份：2011

卷号：22

期号：3

起止页码：473

外文期刊名：JOURNAL OF CLUSTER SCIENCE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000295328900013)】；

基金：This project supported by foundation start up for high level talents of shihezi university, china (Grant No: RCZX200747).

语种：英文

外文关键词：RunH2 cluster; Electronic properties; Equilibrium geometries

摘要：The geometries, stabilities, electronic, and magnetic properties of hydrogen adsorption on Ru (n) clusters have been systematically investigated by using density functional theory with generalized gradient approximation. The result indicates the absorbed species does not lead to a rearrangement of the basic cluster. For n > 2, three different adsorption patterns are found for the Ru (n) H-2 complexes: One H atom binds to the Ru top site, and another H binds to the bridge site for n = 3, 5, 6, 8; bridge site adsorption for n = 4; hollow site and top site adsorption for n = 7. The adsorption energies display oscillation and reach the peak at n = 2, 4, 7, implying their high chemical reactivity. The small electron transferred number between H atoms and Ru (n) clusters indicates that the interaction between H atoms and Ru (n) clusters is small. When H-2 is absorbed on the Ru (n) clusters, the chemical activity of corresponding clusters is dramatically increased. The absorbed H-2 can lead to an oscillatory behavior of the magnetic moments, and this behavior is rooted in the electronic structure of the preceding cluster and the changes in the magnetic moment are indicative of the relative ordering of the majority and minority LUMO's. The second order difference indicates 5 is magic number in Ru (n) H-2 and Ru (n) clusters.