| Study of Structures and Electronic Properties of Pdn–1Pb and Pdn （n≤8） Clusters |
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| 作者姓名： | FANG Fang ZHU Yu ZHAO Qian JIANG Gang WANG Hong-Yan |
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| 作者单位： | School of Information Engineering Hubei Institute for Nationalities，Institute of Atom and Molecular Physics Sichuan University Chengdu 610065 China，School of Physics Hubei Institute for Nationalities，Institute of Atom and Molecular Physics Sichuan University Chengdu 610065 China，School of Physical Science and Technology Southwest University，Institute of Atom and Molecular Physics Sichuan University Chengdu 610065 China，Institute of Atom and Molecular Physics Sichuan University，Institute of Atom and Molecular Physics Sichuan University，Enshi 445000 China，Enshi 445000 China，Chongqing 400715 China，Chengdu 610065 China，Chengdu 610065 China |
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| 摘 要： | Geometric and electronic properties of Pdn–1Pb and Pdn (n≤8) clusters have been studied by using density functional theory with effective core potentials, focusing on the differences between mono- and bimetallic clusters. The average bond length of Pdn–1Pb (n≤8) bimetallic clusters is longer than that of pure palladium clusters except for n = 2 and 3. The most stable structure of Pdn–1Pb (n≤7) is the singlet where there is at least a Pd or Pb atom on its excited state. The energy gaps of Pd–Pb binary clusters are narrower than those of Pdn clusters, and then the chemical activity is strengthened when Pdn clusters are doped with Pb.
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| 关 键 词： | Pd–Pb bimetallic clusters equilibrium geometries bonding energy electron affinity Ionization potential HOMO-LUMO gap |
| 收稿时间： | 2006-12-19 |
| 修稿时间： | 2007-02-12 |
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