Ti12Xe: A twelve-coordinated Xe-containing molecule

doi:10.1016/j.physleta.2017.05.052

CAS OpenIR > 中科院上海应用物理研究所2011-2018年

	Ti12Xe: A twelve-coordinated Xe-containing molecule
	Miao, JJ; Xu, WW; Zhu, BE; Gao, Y
	2017
发表期刊	PHYSICS LETTERS A
ISSN	0375-9601
卷号	381 期号:29 页码:2363-2366
文章类型	期刊论文
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.
关键词	Highest Coordination-number Generalized Gradient Approximation Transition-elements Xenon Pseudopotentials Chemistry Noble Gas Exchange Thermochemistry
DOI	10.1016/j.physleta.2017.05.052
关键词[WOS]	HIGHEST COORDINATION-NUMBER ; GENERALIZED GRADIENT APPROXIMATION ; TRANSITION-ELEMENTS ; XENON ; PSEUDOPOTENTIALS ; CHEMISTRY ; NOBLE ; GAS ; EXCHANGE ; THERMOCHEMISTRY
收录类别	SCI
语种	英语
WOS记录号	WOS:000403986900013
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.sinap.ac.cn/handle/331007/28879
专题	中科院上海应用物理研究所2011-2018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.

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