| Structural and bonding properties of ScSi_n~-(n=2～6) clusters:photoelectron spectroscopy and density functional calculations |
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| 引用本文： | 许洪光,吴苗苗,张增光,孙强,郑卫军.Structural and bonding properties of ScSi_n~-(n=2～6) clusters:photoelectron spectroscopy and density functional calculations[J].中国物理 B,2011,20(4):43102-043102. |
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| 作者姓名： | 许洪光 吴苗苗 张增光 孙强 郑卫军 |
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| 作者单位： | [1]Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China [2]Department of Advanced Materials and Nanotechnology and Center for Applied Physics and Technology, Peking University, Beijing 100871, China |
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| 基金项目： | Project supported by the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. KJCX2-EW-01) and the National Natural Science Foundation of China (Grant Nos. 20853001 and 10874007). |
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| 摘 要： | Anion ion photoelectron spectroscopy and density functional theory (DFT) are used to investigate the electronic and structural properties of ScSin-(n=2～6) clusters and their neutrals. We find that the structures of ScSin- are similar to those of Sin+1- . The most stable isomers of ScSi n cluster anions and their neutrals are similar for n=2,3 and 5 but different for n=4 and 6,indicating that the charge effect on geometry is size dependent for small scandium-silicon clusters. The low electron binding energy (EBE) tails observed in the spectra of ScSi4,6- can be explained by the existence of less stable isomers. A comparison between ScSin- and VSin- clusters shows the effects of metal size and electron configuration on cluster geometries.
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| 关 键 词： | photoelectron density functional theory metal-doped silicon clusters |
| 收稿时间： | 2010-08-31 |
Structural and bonding properties of ScSin- (n=2～6) clusters: photoelectron spectroscopy and density functional calculations |
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| Xu Hong-Guang,Wu Miao-Miao,Zhang Zeng-Guang,Sun Qiang and Zheng Wei-Jun.Structural and bonding properties of ScSin- (n=2～6) clusters: photoelectron spectroscopy and density functional calculations[J].Chinese Physics B,2011,20(4):43102-043102. |
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| Authors: | Xu Hong-Guang Wu Miao-Miao Zhang Zeng-Guang Sun Qiang and Zheng Wei-Jun |
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| Institution: | Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;Department of Advanced Materials and Nanotechnology and Center for Applied Physics and Technology, Peking University, Beijing 100871, China;Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;Department of Advanced Materials and Nanotechnology and Center for Applied Physics and Technology, Peking University, Beijing 100871, China;Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China |
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| Abstract: | Anion ion photoelectron spectroscopy and density functional theory (DFT) are used to investigate the electronic and structural properties of ScSin- (n=2sim6) clusters and their neutrals. We find that the structures of ScSin- are similar to those of Sin+1-. The most stable isomers of ScSin- cluster anions and their neutrals are similar for n=2, 3 and 5 but different for n=4 and 6, indicating that the charge effect on geometry is size dependent for small scandium-silicon clusters. The low electron binding energy (EBE) tails observed in the spectra of ScSi4,6- can be explained by the existence of less stable isomers. A comparison between ScSin- and VSin- clusters shows the effects of metal size and electron configuration on cluster geometries. |
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| Keywords: | photoelectron density functional theory metal-doped silicon clusters |
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