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Chin. Phys. B, 2011, Vol. 20(4): 043102    DOI: 10.1088/1674-1056/20/4/043102
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Structural and bonding properties of ScSin- (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
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.
Keywords:  photoelectron      density functional theory      metal-doped silicon clusters  
Received:  31 August 2010      Revised:  14 October 2010      Accepted manuscript online: 
PACS:  31.15.E-  
  33.60.+q (Photoelectron spectra )  
  36.40.Mr (Spectroscopy and geometrical structure of clusters)  
Fund: 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).

Cite this article: 

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 ScSin- (n=2~6) clusters: photoelectron spectroscopy and density functional calculations 2011 Chin. Phys. B 20 043102

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