文献类型：期刊文献

中文题名：密度泛函理论研究H_2与Rh_n(n=1—8)团簇的相互作用

英文题名：Density functional theory study of the interaction of H_2 with rhodium clusters

作者：葛桂贤[1];曹海滨[1];井群[1];罗有华[2]

机构：[1]石河子大学师范学院物理系,生态物理重点实验室,石河子832003;[2]华东理工大学理学院,上海200237

年份：2009

卷号：58

期号：12

起止页码：8236

中文期刊名：物理学报

外文期刊名：Acta Physica Sinica

收录：CSTPCD;;Scopus;北大核心:【北大核心2008】；CSCD:【CSCD2011_2012】；

基金：Project supported by the Scientific Research Foundation for High Level Talents of Shihezi University, China (Grant No. RCZX200747).

语种：中文

中文关键词：RhnH2和Rhn团簇;平衡结构;电子性质

外文关键词：Rhn and RhnH2 clusters geometries electronic properties

摘要：采用密度泛函理论对H2与Rhn(n=1—8)团簇的相互作用进行了系统研究.结果表明,RhnH2体系的最低能量结构是在Rhn团簇最低能量结构的基础上吸附H原子生长而成.吸附H原子没有改变Rhn团簇的结构,键长是影响Rhn和RhnH2磁矩的主要因素.从优化后的几何结构可以看出吸附后的H2发生断键,表明H2分子发生了解离性吸附.当n≤5,H原子的吸附以桥位为主,当n≥6时,H原子开始出现空位吸附.H原子的吸附提高了Rhn的稳定性和化学活性,较小的吸附能表明H原子易从RhnH2中解离出来.二阶能量差分表明4是RhnH2和Rhn团簇的幻数.
The adsorption for H atoms on the Rh_n cluster has been systematically investigated by density functional theory. The result indicates that the lowest energy structures of RhnH2 are generated with H atoms being adsorbed on the lowest energy structure of Rhn clusters,and the lowest energy structures of Rhn clusters are not changed by adsorbing H atoms. The total magnetic moment is affected by average bond distance. The chemisorption of H atoms on Rh_n clusters belongs to dissociative adsorption. When H2 is absorbed on the Rhn clusters,the stability and chemical action of corresponding clusters are dramatically increased. The second order difference indicates 4 is magic number in RhnH2 and Rhn clusters. Among various possible adsorption sites,bridge site is energetically preferred for n≤5. The hollow site adsorption appears for n≥6.