Department of Physics and Department of Chemistry, University of Puerto Rico, San Juan, Puerto Rico 00923, USA.
J Chem Phys. 2012 Feb 21;136(7):074302. doi: 10.1063/1.3682776.
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.
受最近声称的排球形 B(80) 富勒烯 [X. Wang, Phys. Rev. B 82, 153409 (2010)] 的能量低于 B(80) 巴基球 [N. G. Szwacki, A. Sadrzadeh, and B. I. Yakobson, Phys. Rev. Lett. 98, 166804 (2007)] 和核壳结构 [J. Zhao, L. Wang, F. Li, and Z. Chen, J. Phys. Chem. A 114, 9969 (2010)] 的启发，以及最近发现另一种核壳异构体作为能量最低的 B(80) 异构体 [S. De, A. Willand, M. Amsler, P. Pochet, L. Genovese, and S. Goedecher, Phys. Rev. Lett. 106, 225502 (2011)] 的启示，我们仔细评估了密度泛函方法在硼团簇能量学中的性能，并证实了核壳结构（填充富勒烯）是 B(80) 最有利的热力学结构模式。我们的全局最小搜索表明，B(101) 和 B(103) 也都倾向于核壳结构，并且 B(103) 可以达到完整的核壳构型。我们呼吁理论界在使用密度泛函研究硼相关纳米材料时要高度重视。
