ICCAS OpenIR
Structural and bonding properties of ScSin- (n=2 similar to 6) clusters: photoelectron spectroscopy and density functional calculations
Xu Hong-Guang3; Wu Miao-Miao1,2; Zhang Zeng-Guang3; Sun Qiang1,2; Zheng Wei-Jun3
2011-04-01
Source PublicationCHINESE PHYSICS B
ISSN1674-1056
Volume20Issue:4
AbstractAnion ion photoelectron spectroscopy and density functional theory (DFT) are used to investigate the electronic and structural properties of ScSin- (n = 2 similar to 6) clusters and their neutrals. We find that the structures of ScSin- are similar to those of Si-n+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.
KeywordPhotoelectron Density Functional Theory Metal-doped Silicon Clusters
DOI10.1088/1674-1056/20/4/043102
Indexed BySCI
Language英语
WOS IDWOS:000289941500035
PublisherIOP PUBLISHING LTD
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/73246
Collection中国科学院化学研究所
Corresponding AuthorSun Qiang
Affiliation1.Peking Univ, Dept Adv Mat & Nanotechnol, Beijing 100871, Peoples R China
2.Peking Univ, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China
3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Xu Hong-Guang,Wu Miao-Miao,Zhang Zeng-Guang,et al. Structural and bonding properties of ScSin- (n=2 similar to 6) clusters: photoelectron spectroscopy and density functional calculations[J]. CHINESE PHYSICS B,2011,20(4).
APA Xu Hong-Guang,Wu Miao-Miao,Zhang Zeng-Guang,Sun Qiang,&Zheng Wei-Jun.(2011).Structural and bonding properties of ScSin- (n=2 similar to 6) clusters: photoelectron spectroscopy and density functional calculations.CHINESE PHYSICS B,20(4).
MLA Xu Hong-Guang,et al."Structural and bonding properties of ScSin- (n=2 similar to 6) clusters: photoelectron spectroscopy and density functional calculations".CHINESE PHYSICS B 20.4(2011).
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