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 |
| 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. |
| 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] | resolved photoelectron-spectroscopy ; electronic-structure ; binding-energies ; wave-functions ; negative-ions ; basis-sets ; superhalogens ; complexes ; molecules ; group-11 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000325157100025 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137970]  |
| 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 | 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：大连化学物理研究所
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