Knowledge Management System Of Shanghai Institute of Applied Physics, CAS
| Ti12Xe: A twelve-coordinated Xe-containing molecule | |
| Miao, JJ; Xu, WW; Zhu, BE; Gao, Y | |
| 2017 | |
| Source Publication | PHYSICS LETTERS A
 |
| ISSN | 0375-9601 |
| Volume | 381Issue:29Pages:2363-2366 |
| Subtype | 期刊论文 |
| Abstract | A twelve-coordinated Xe-containing molecule Ti12Xe has been predicted by DFT calculations with quasi-icosahedral symmetry. Structural and NBO analyses show the chemical bonding exists between the central Xe atom and peripheral Ti atoms, which leads to the high stability of the molecule to a considerable degree. First principle molecular dynamics simulations further reveal the particularly high thermal stability of Ti12Xe up to 1500 K. This unique species may disclose new physics and chemistry of xenon element and stir interest in the Xe-transition metal cluster physics and chemistry. (C) 2017 Elsevier B.V. All rights reserved. |
| Keyword | Highest Coordination-number Generalized Gradient Approximation Transition-elements Xenon Pseudopotentials Chemistry Noble Gas Exchange Thermochemistry |
| DOI | 10.1016/j.physleta.2017.05.052 |
| WOS Keyword | HIGHEST COORDINATION-NUMBER ; GENERALIZED GRADIENT APPROXIMATION ; TRANSITION-ELEMENTS ; XENON ; PSEUDOPOTENTIALS ; CHEMISTRY ; NOBLE ; GAS ; EXCHANGE ; THERMOCHEMISTRY |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000403986900013 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/28879 |
| Collection | 中科院上海应用物理研究所2011-2018年 |
| Recommended Citation GB/T 7714 | Miao, JJ,Xu, WW,Zhu, BE,et al. Ti12Xe: A twelve-coordinated Xe-containing molecule[J]. PHYSICS LETTERS A,2017,381(29):2363-2366. |
| APA | Miao, JJ,Xu, WW,Zhu, BE,&Gao, Y.(2017).Ti12Xe: A twelve-coordinated Xe-containing molecule.PHYSICS LETTERS A,381(29),2363-2366. |
| MLA | Miao, JJ,et al."Ti12Xe: A twelve-coordinated Xe-containing molecule".PHYSICS LETTERS A 381.29(2017):2363-2366. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| Ti12Xe_ A twelve-coo（579KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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