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Ti12Xe: A twelve-coordinated Xe-containing molecule
Miao, JJ; Xu, WW; Zhu, BE; Gao, Y
2017
Source PublicationPHYSICS LETTERS A
ISSN0375-9601
Volume381Issue:29Pages:2363-2366
Subtype期刊论文
AbstractA 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.
KeywordHighest Coordination-number Generalized Gradient Approximation Transition-elements Xenon Pseudopotentials Chemistry Noble Gas Exchange Thermochemistry
DOI10.1016/j.physleta.2017.05.052
WOS KeywordHIGHEST COORDINATION-NUMBER ; GENERALIZED GRADIENT APPROXIMATION ; TRANSITION-ELEMENTS ; XENON ; PSEUDOPOTENTIALS ; CHEMISTRY ; NOBLE ; GAS ; EXCHANGE ; THERMOCHEMISTRY
Indexed BySCI
Language英语
WOS IDWOS:000403986900013
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://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.
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