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密度泛函理论研究H2与Rhn(n=1—8)团簇的相互作用

葛桂贤 曹海滨 井群 罗有华

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密度泛函理论研究H2与Rhn(n=1—8)团簇的相互作用

葛桂贤, 曹海滨, 井群, 罗有华

Density functional theory study of the interaction of H2 with rhodium clusters

Ge Gui-Xian, Cao Hai-Bin, Jing Qun, Luo You-Hua
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  • 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 Rhn 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 Rhn 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.
    • 基金项目: 石河子大学高层次人才科研启动基金(批准号: RCZX200747)资助的课题.
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  • 文章访问数:  7322
  • PDF下载量:  1026
  • 被引次数: 0
出版历程
  • 收稿日期:  2008-12-23
  • 修回日期:  2009-03-18
  • 刊出日期:  2009-06-05

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