Anomalous Property of Ag(BO2)(2) Hyperhalogen: Does Spin-Orbit Coupling Matter?

doi:10.1002/cphc.201300677

CORC > 化学研究所 > 中国科学院化学研究所

	Anomalous Property of Ag(BO2)(2) Hyperhalogen: Does Spin-Orbit Coupling Matter?
	Chen, Hui 1; Kong, Xiang-Yu 2; Zheng, Weijun 2; Yao, Jiannian 1; Kandalam, Anil K.3; Jena, Puru 4
刊名	CHEMPHYSCHEM
	2013-10-07
卷号	14 期号:14 页码:3303-3308
关键词	Ab Initio Calculation Coinage Metals Hyperhalogen Photoelectron Spectroscopy Spin-orbit Coupling
ISSN号	1439-4235
DOI	10.1002/cphc.201300677
英文摘要	Hyperhalogens were recently identified as a new class of highly electronagative species which are composed of metals and superhalogens. In this work, high-level theoretical calculations and photoelectron spectroscopy experiments are systematically conducted to investigate a series of coinage-metal-containing hyperhalogen anions, Cu(BO2)(2)(-), Ag(BO2)(2)(-), and Au(BO2)(2)(-). The vertical electron detachment energy (VDE) of Ag(BO2)(2)(-) is anomalously higher than those of Au(BO2)(2)(-) and Cu(BO2)(2)(-). In quantitative agreement with the experiment, high-level ab initio calculations reveal that spin-orbit coupling (SOC) lowers the VDE of Au(BO2)(2)(-) significantly. The sizable magnitude of about 0.5 eV of SOC effect on the VDE of Au(BO2)(2)(-) demonstrates that SOC plays an important role in the electronic structure of gold hyperhalogens. This study represents a new paradigm for relativistic electronic structure calculations for the one-electron-removal process of ionic (AuL2)-L-I complexes, which is characterized by a substantial SOC effect.
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000325157100025
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/54373]
专题	中国科学院化学研究所
通讯作者	Chen, Hui
作者单位	1.Chinese Acad Sci, Inst Chem, CAS Key Lab Photochem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 3.W Chester Univ, Dept Phys, W Chester, PA 19383 USA 4.Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA
推荐引用方式 GB/T 7714	Chen, Hui,Kong, Xiang-Yu,Zheng, Weijun,et al. Anomalous Property of Ag(BO2)(2) Hyperhalogen: Does Spin-Orbit Coupling Matter?[J]. CHEMPHYSCHEM,2013,14(14):3303-3308.
APA	Chen, Hui,Kong, Xiang-Yu,Zheng, Weijun,Yao, Jiannian,Kandalam, Anil K.,&Jena, Puru.(2013).Anomalous Property of Ag(BO2)(2) Hyperhalogen: Does Spin-Orbit Coupling Matter?.CHEMPHYSCHEM,14(14),3303-3308.
MLA	Chen, Hui,et al."Anomalous Property of Ag(BO2)(2) Hyperhalogen: Does Spin-Orbit Coupling Matter?".CHEMPHYSCHEM 14.14(2013):3303-3308.