Anomalous Property of Ag(BO2)(2) Hyperhalogen: Does Spin-Orbit Coupling Matter?
文献类型：期刊论文
| 作者 | Chen, Hui1; Kong, Xiang-Yu2; Zheng, Weijun2; Yao, Jiannian1; Kandalam, Anil K.3; Jena, Puru4 |
| 刊名 | CHEMPHYSCHEM
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000325157100025 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 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. |
入库方式： OAI收割
来源：化学研究所
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