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Anion Photoelectron Spectroscopy and Density Functional Study of Small Aluminum-Vanadium Oxide Clusters
Zhang, Zeng-Guang; Xu, Hong-Guang; Kong, Xiangyu; Zheng, Weijun
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2011-01-13
DOI10.1021/jp109221m
Volume115Issue:1Pages:13-18
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordLYING ELECTRONIC STATES ; MULTIREFERENCE CORRELATION ; INFRARED-SPECTROSCOPY ; GROUND-STATES ; SOLID ARGON ; DISSOCIATION ; ENERGIES ; SPECTRA ; OXYGEN ; AL3O3
AbstractSmall 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.
Language英语
WOS IDWOS:000285818500003
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142725
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
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.
APA Zhang, Zeng-Guang,Xu, Hong-Guang,Kong, Xiangyu,&Zheng, Weijun.(2011).Anion Photoelectron Spectroscopy and Density Functional Study of Small Aluminum-Vanadium Oxide Clusters.JOURNAL OF PHYSICAL CHEMISTRY A,115(1),13-18.
MLA Zhang, Zeng-Guang,et al."Anion Photoelectron Spectroscopy and Density Functional Study of Small Aluminum-Vanadium Oxide Clusters".JOURNAL OF PHYSICAL CHEMISTRY A 115.1(2011):13-18.
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