ICCAS OpenIR
Experimental and theoretical investigation on binary semiconductor clusters of B/Si and Al/Si
Sun, Zhang; Yang, Zheng; Gao, Zhen; Tang, Zichao
2007
Source PublicationRAPID COMMUNICATIONS IN MASS SPECTROMETRY
ISSN0951-4198
Volume21Issue:5Pages:792-798
AbstractASi(n)(-) (A = B and Al; n = 1-6) binary cluster anions were generated by laser ablation of samples composed of mixtures of Si and A (A = B and Al), and studied in the gas phase by tandem time-of-flight mass spectrometry. Some abundant ions are present in the mass spectrum, indicating that the clusters with these ions have stable structures. The structures of ASi(n)(-) clusters were investigated theoretically by the density functional theory (DFT) method and the energetically lowest-lying structures were obtained. The binary clusters BSin- and AlSin-, with the same number of n, share different geometric structures except for ASi(n)(-) with n =1 and 6, which have the same geometric structures in the ground state. For all the anionic clusters ASi(n)(-), the lower spin state is lower in energy than the higher spin state in their optimized structures except for the linear ASi(-) anions, for which the triplet state is lower in energy than the singlet. Calculations of the bonding energy (BE), energy gain (Delta) and HOMO-LUMO energy gaps confirm that the cluster ASi(5)(-) has a very stable structure, which agrees well with the experimental results. Copyright (c) 2007 John Wiley & Sons, Ltd.
DOI10.1002/rcm.2906
Indexed BySCI
Language英语
WOS IDWOS:000244618400022
PublisherJOHN WILEY & SONS LTD
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/62802
Collection中国科学院化学研究所
Corresponding AuthorGao, Zhen
Affiliation1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam,BNLMS, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Sun, Zhang,Yang, Zheng,Gao, Zhen,et al. Experimental and theoretical investigation on binary semiconductor clusters of B/Si and Al/Si[J]. RAPID COMMUNICATIONS IN MASS SPECTROMETRY,2007,21(5):792-798.
APA Sun, Zhang,Yang, Zheng,Gao, Zhen,&Tang, Zichao.(2007).Experimental and theoretical investigation on binary semiconductor clusters of B/Si and Al/Si.RAPID COMMUNICATIONS IN MASS SPECTROMETRY,21(5),792-798.
MLA Sun, Zhang,et al."Experimental and theoretical investigation on binary semiconductor clusters of B/Si and Al/Si".RAPID COMMUNICATIONS IN MASS SPECTROMETRY 21.5(2007):792-798.
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