B-80 and B101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionals
文献类型：期刊论文
| 作者 | Li, Fengyu1,2,3,4; Jin, Peng5; Jiang, De-en6; Wang, Lu3,4; Zhang, Shengbai B.7; Zhao, Jijun3,4; Chen, Zhongfang1,2 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 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 |
| 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). |
入库方式： OAI收割
来源：武汉物理与数学研究所
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