Identification of hyperhalogens in Agn(BO2)m (n=1-3, m=1-2) clusters: anion photoelectron spectroscopy and density functional calculations

被引：11

作者：

Kong, Xiang-Yu ^{[1
]}

Xu, Hong-Guang ^{[1
]}

Koirala, Pratik ^{[2
]}

Zheng, Wei-Jun ^{[1
]}

Kandalam, Anil K. ^{[3
]}

Jena, Puru ^{[4
]}

机构：

[1] Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

[2] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA

[3] W Chester Univ, Dept Phys, W Chester, PA 19383 USA

[4] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2014年 / 16卷 / 47期

关键词：

AB-INITIO; IONIZATION-POTENTIALS; SUPERHALOGEN ANIONS; ELECTRON-AFFINITIES; BR; STABILITY; 1ST; CL; THERMOCHEMISTRY; MH(K+1)(-);

D O I：

10.1039/c4cp04299a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic and structural properties of neutral and anionic Ag-n(BO2)(m) (n = 1-3, m = 1-2) clusters are investigated by using mass-selected anion photoelectron spectroscopy and density functional theory calculations. Agreement between the measured and calculated vertical detachment energies (VDEs) allows us to validate the equilibrium geometries of [Ag-n(BO2)(m)](-) clusters obtained from theory. The ground state structures of anionic Ag-2(BO2) and Ag-n(BO2)(2) (n = 1-3) clusters are found to be very different from those of their neutral counterparts. The structures of anionic clusters are chain-like while those of the neutral clusters are closed-rings. The presence of multiple isomers for [Ag-2(BO2)(2)](-) and [Ag-3(BO2)(2)](-) in the cluster beam has also been confirmed. Several of these clusters are found to be hyperhalogens.

引用

页码：26067 / 26074

页数：8

共 43 条

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