Structures and Electronic Properties of (KI)(n)(-/0) (n=1-4) and K(KI)(n)(-/0) (n=1-3) Clusters: Photoelectron Spectroscopy, Isomer-Depletion, and ab lnitio Calculations
文献类型：期刊论文
| 作者 | Hou, Gao-Lei; Feng, Gang; Zhao, Li-Juan; Xu, Hong-Guang; Zheng, Wei-Jun |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2015-11-12 |
| 卷号 | 119期号:45页码:11154-11161 |
| 英文摘要 | The (KI)(n)(-) (n = 1-4) and K(KI)(n)(-) (n = 1-3) clusters were studied by negative ion photoelectron spectroscopy and ab initio calculations. Comparison between the theoretical vertical detachment energies and the experimental values revealed that multiple isomers may coexist in the experiments. The existence of two isomers for K(KI)(-) and K(KI)(2)(-) were confirmed directly by isomer-depletion experiments, in which the low adiabatic detachment energy isomers were depleted by a 1064 nm laser beam before the anions were photodetached by a 532 nm laser beam. Our results show that the most stable structures of the K(KI)(-), (KI)(2)(-), and K(KI)(2)-anions are chain structures, while those of their neutral counterparts are planar. Threedimensional structures start to appear at n = 3 for (KI)(n)(-/0) and K(KI)(n)(-/0). In the K(KI)n(-) cluster anions, the excess electron is localized on the extra K atom and forms an electron pair with the existing s electron of the K atom; the resulting negatively charged K prefers to interact with the other positively charged K atoms rather than with the I atoms. Both the anionic and neutral (KI)(4) clusters have cuboid structures, which may be regarded as the smallest structural motif of KI crystal. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-12-22 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/29203]  |
| 专题 | 化学研究所_分子反应动力学实验室 |
| 作者单位 | Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hou, Gao-Lei,Feng, Gang,Zhao, Li-Juan,et al. Structures and Electronic Properties of (KI)(n)(-/0) (n=1-4) and K(KI)(n)(-/0) (n=1-3) Clusters: Photoelectron Spectroscopy, Isomer-Depletion, and ab lnitio Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(45):11154-11161. |
| APA | Hou, Gao-Lei,Feng, Gang,Zhao, Li-Juan,Xu, Hong-Guang,&Zheng, Wei-Jun.(2015).Structures and Electronic Properties of (KI)(n)(-/0) (n=1-4) and K(KI)(n)(-/0) (n=1-3) Clusters: Photoelectron Spectroscopy, Isomer-Depletion, and ab lnitio Calculations.JOURNAL OF PHYSICAL CHEMISTRY A,119(45),11154-11161. |
| MLA | Hou, Gao-Lei,et al."Structures and Electronic Properties of (KI)(n)(-/0) (n=1-4) and K(KI)(n)(-/0) (n=1-3) Clusters: Photoelectron Spectroscopy, Isomer-Depletion, and ab lnitio Calculations".JOURNAL OF PHYSICAL CHEMISTRY A 119.45(2015):11154-11161. |
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来源：化学研究所
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