Ti12Xe: A twelve-coordinated Xe-containing molecule

doi:10.1016/j.physleta.2017.05.052

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	Ti12Xe: A twelve-coordinated Xe-containing molecule
	Miao, JJ; Xu, WW; Zhu, BE; Gao, Y
刊名	PHYSICS LETTERS A
	2017
卷号	381 期号:29 页码:2363-2366
关键词	Highest Coordination-number Generalized Gradient Approximation Transition-elements Xenon Pseudopotentials Chemistry Noble Gas Exchange Thermochemistry
ISSN号	0375-9601
DOI	10.1016/j.physleta.2017.05.052
文献子类	期刊论文
英文摘要	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.
WOS关键词	HIGHEST COORDINATION-NUMBER ; GENERALIZED GRADIENT APPROXIMATION ; TRANSITION-ELEMENTS ; XENON ; PSEUDOPOTENTIALS ; CHEMISTRY ; NOBLE ; GAS ; EXCHANGE ; THERMOCHEMISTRY
语种	英语
WOS记录号	WOS:000403986900013
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/28879]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 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.