期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3682776
关键词
atomic clusters; boron; density functional theory; fullerenes; isomerism; metal clusters
资金
- U.S.A. by the NSF [EPS-1010094]
- FIPI of the University of Puerto Rico
- Office of Science of the U.S. Department of Energy (DOE) [DE-AC02-05CH11231]
- National Nuclear Security Administration, Office of Nuclear Nonproliferation Research and Engineering of the U.S. DOE [NA-22]
- U.S. DOE/BES [DE-SC0002623]
- [NSFC-11134005]
- [NSFC-21103224]
- EPSCoR
- Office Of The Director [1010094] Funding Source: National Science Foundation
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]
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据