Anion Photoelectron Spectroscopy and Density Functional Study of Small Aluminum-Vanadium Oxide Clusters

	Anion Photoelectron Spectroscopy and Density Functional Study of Small Aluminum-Vanadium Oxide Clusters
	Zhang, Zeng-Guang; Xu, Hong-Guang; Kong, Xiangyu; Zheng, Weijun
刊名	journal of physical chemistry a
	2011-01-13
卷号	115 期号:1 页码:13-18
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	lying electronic states ; multireference correlation ; infrared-spectroscopy ; ground-states ; solid argon ; dissociation ; energies ; spectra ; oxygen ; al3o3
收录类别	SCI
语种	英语
WOS记录号	WOS:000285818500003
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/142725]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
推荐引用方式 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.