title: B80 and B101-103 clusters: remarkable stability of the core-shell structures established by validated density functionals.
abstract: 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.
authors.affiliation: Department of Physics and Department of Chemistry, University of Puerto Rico, San Juan, Puerto Rico 00923, USA.
authors.forename: Fengyu
authors.initials: F
authors.lastname: Li
authors.forename: Peng
authors.initials: P
authors.lastname: Jin
authors.forename: De-en
authors.initials: DE
authors.lastname: Jiang
authors.forename: Lu
authors.initials: L
authors.lastname: Wang
authors.forename: Shengbai B
authors.initials: SB
authors.lastname: Zhang
authors.forename: Jijun
authors.initials: J
authors.lastname: Zhao
authors.forename: Zhongfang
authors.initials: Z
authors.lastname: Chen