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题名: Anion Photoelectron Spectroscopy and Density Functional Study of Small Aluminum-Vanadium Oxide Clusters
作者: Zhang, Zeng-Guang1;  Xu, Hong-Guang1;  Kong, Xiangyu1;  Zheng, Weijun1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2011-01-13
DOI: 10.1021/jp109221m
卷: 115, 期:1, 页:13-18
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Small aluminum-vanadium oxide clusters, AlVO(y)(-) (y = 1-3) and Al(x)VO(2)(-) (x = 2, 3), were investigated with anion photoelectron spectroscopy and density functional calculations. The adiabatic detachment energies of AlVO(y)(-) were estimated to be 1.06 +/- 0.05, 1.50 +/- 0.08, and 2.83 +/- 0.08 eV for y = 1, 2, and 3. Those of Al(2)VO(2)(-) and Al(3)VO(2)(-) were estimated to be 1.22 +/- 0.08 and 1.25 +/- 0.08 eV. Comparison of theoretical calculations with experimental measurement suggests that the most probable structure of AlVO(-) cluster is quasilinear with O atom in the middle. AlVO(2)(-) has an irregular chain structure of Al-O-V-O and a C(2v) cyclic structure very close in energy. The structure of AlVO(3)(-) cluster is evolved from the C(2v) cyclic AlVO(2)(-) structure by adding the third O atom to the V atom. Al(2)VO(2)(-) has a pair of nearly degenerate Al-O-V-O-Al chain structures that can be considered as cis and trans forms. Al(3)VO(2)(-) probably has two low-lying isomers each containing a four-membered ring. The structures of the corresponding neutral clusters are discussed.
关键词[WOS]: LYING ELECTRONIC STATES ;  MULTIREFERENCE CORRELATION ;  INFRARED-SPECTROSCOPY ;  GROUND-STATES ;  SOLID ARGON ;  DISSOCIATION ;  ENERGIES ;  SPECTRA ;  OXYGEN ;  AL3O3
语种: 英语
WOS记录号: WOS:000285818500003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142725
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Zhang, Zeng-Guang,Xu, Hong-Guang,Kong, Xiangyu,et al. Anion Photoelectron Spectroscopy and Density Functional Study of Small Aluminum-Vanadium Oxide Clusters[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2011,115(1):13-18.
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