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题名: Experimental and theoretical investigation on binary semiconductor clusters of B/Si and Al/Si
作者: Sun, Zhang;  Yang, Zheng;  Gao, Zhen;  Tang, Zichao
通讯作者: 高振
刊名: RAPID COMMUNICATIONS IN MASS SPECTROMETRY
发表日期: 2007
DOI: 10.1002/rcm.2906
卷: 21, 期:5, 页:792-798
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1102
产权排名: 2;4
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Analytical ;  Spectroscopy
研究领域[WOS]: Chemistry ;  Spectroscopy
英文摘要: ASi(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.
关键词[WOS]: SILICON CLUSTERS ;  SPECTRA ;  SPECTROSCOPY ;  DENSITY ;  CARBON ;  SI ;  THERMOCHEMISTRY ;  MOLECULES ;  RADICALS ;  BEHAVIOR
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000244618400022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/99929
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.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:
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.
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