Structural and bonding properties of ScSin- (n=2～6) clusters: photoelectron spectroscopy and density functional calculations

doi:10.1088/1674-1056/20/4/043102

中国物理B ›› 2011, Vol. 20 ›› Issue (4): 43102-043102.doi: 10.1088/1674-1056/20/4/043102

Structural and bonding properties of ScSi_n^- (n=2～6) clusters: photoelectron spectroscopy and density functional calculations

许洪光¹, 张增光¹, 郑卫军¹, 吴苗苗², 孙强²

(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

收稿日期:2010-08-31 修回日期:2010-10-14 出版日期:2011-04-15 发布日期:2011-04-15
基金资助:
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).

Structural and bonding properties of ScSi_n^- (n=2～6) clusters: photoelectron spectroscopy and density functional calculations

Xu Hong-Guang(许洪光)^a), Wu Miao-Miao(吴苗苗)^b), Zhang Zeng-Guang(张增光)^a), Sun Qiang(孙强)^b)†, and Zheng Wei-Jun(郑卫军)^a)‡

^a Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China; ^b Department of Advanced Materials and Nanotechnology and Center for Applied Physics and Technology, Peking University, Beijing 100871, China

Received:2010-08-31 Revised:2010-10-14 Online:2011-04-15 Published:2011-04-15
Supported by:
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).

摘要/Abstract

摘要： Anion ion photoelectron spectroscopy and density functional theory (DFT) are used to investigate the electronic and structural properties of ScSi_n^- (n=2sim6) clusters and their neutrals. We find that the structures of ScSi_n^- are similar to those of Si_n+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 ScSi_4,6^- can be explained by the existence of less stable isomers. A comparison between ScSi_n^- and VSi_n^- clusters shows the effects of metal size and electron configuration on cluster geometries.

关键词: photoelectron, density functional theory, metal-doped silicon clusters

Abstract: Anion ion photoelectron spectroscopy and density functional theory (DFT) are used to investigate the electronic and structural properties of ScSi$_{n}^{ - }$ ($n=2\sim6$) clusters and their neutrals. We find that the structures of ScSi$_{n}^{ - }$ are similar to those of Si$_{n + 1}^{ - }$. 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 ScSi$_{4,6}^{ - }$ can be explained by the existence of less stable isomers. A comparison between ScSi$_{n}^{ - }$ and VSi$_{n}^{ - }$ clusters shows the effects of metal size and electron configuration on cluster geometries.

Key words: photoelectron, density functional theory, metal-doped silicon clusters

中图分类号:

31.15.E-

33.60.+q (Photoelectron spectra ) 36.40.Mr (Spectroscopy and geometrical structure of clusters)

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.

Xu Hong-Guang(许洪光), Wu Miao-Miao(吴苗苗), Zhang Zeng-Guang(张增光), Sun Qiang(孙强), and Zheng Wei-Jun(郑卫军) . Structural and bonding properties of ScSi_n^- (n=2～6) clusters: photoelectron spectroscopy and density functional calculations[J]. Chin. Phys. B, 2011, 20(4): 43102-043102.

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Structural and bonding properties of ScSi_n^- (n=2～6) clusters: photoelectron spectroscopy and density functional calculations

Structural and bonding properties of ScSi_n^- (n=2～6) clusters: photoelectron spectroscopy and density functional calculations

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