B-80 and B101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionals

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 理论与交叉研究部

	B-80 and B101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionals
	Li, Fengyu 1,2,3,4; Jin, Peng 5; Jiang, De-en 6; Wang, Lu 3,4; Zhang, Shengbai B.7; Zhao, Jijun 3,4; Chen, Zhongfang 1,2
刊名	JOURNAL OF CHEMICAL PHYSICS
	2012-02-21
卷号	136 期号:7
关键词	atomic clusters boron density functional theory fullerenes isomerism metal clusters
英文摘要	Prompted by the very recent claim that the volleyball-shaped B-80 fullerene [X. Wang, Phys. Rev. B 82, 153409 (2010)] is lower in energy than the B-80 buckyball [N. G. Szwacki, A. Sadrzadeh, and B. I. Yakobson, Phys. Rev. Lett. 98, 166804 (2007)] and core-shell structure [J. Zhao, L. Wang, F. Li, and Z. Chen, J. Phys. Chem. A 114, 9969 (2010)], and inspired by the most recent finding of another core-shell isomer as the lowest energy B-80 isomer [S. De, A. Willand, M. Amsler, P. Pochet, L. Genovese, and S. Goedecher, Phys. Rev. Lett. 106, 225502 (2011)], we carefully evaluated the performance of the density functional methods in the energetics of boron clusters and confirmed that the core-shell construction (stuffed fullerene) is thermodynamically the most favorable structural pattern for B-80. Our global minimum search showed that both B-101 and B-103 also prefer a core-shell structure and that B-103 can reach the complete core-shell configuration. We called for great attention to the theoretical community when using density functionals to investigate boron-related nanomaterials.(C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3682776]
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Physics
关键词[WOS]	GENERALIZED GRADIENT APPROXIMATION ; INDEPENDENT CHEMICAL-SHIFTS ; INITIO MOLECULAR-DYNAMICS ; BORON CLUSTERS ; AB-INITIO ; ELECTRONIC-STRUCTURE ; HYDROGEN STORAGE ; B-N ; PHOTOELECTRON-SPECTROSCOPY ; AROMATICITY
收录类别	SCI
语种	英语
WOS记录号	WOS:000300551000011
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1731]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Univ Puerto Rico, Dept Phys, San Juan, PR 00923 USA 2.Univ Puerto Rico, Dept Chem, San Juan, PR 00923 USA 3.Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China 4.Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China 5.Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China 6.Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA 7.Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA
推荐引用方式 GB/T 7714	Li, Fengyu,Jin, Peng,Jiang, De-en,et al. B-80 and B101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionals[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(7).
APA	Li, Fengyu.,Jin, Peng.,Jiang, De-en.,Wang, Lu.,Zhang, Shengbai B..,...&Chen, Zhongfang.(2012).B-80 and B101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionals.JOURNAL OF CHEMICAL PHYSICS,136(7).
MLA	Li, Fengyu,et al."B-80 and B101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionals".JOURNAL OF CHEMICAL PHYSICS 136.7(2012).