| B(80) and B(101-103) clusters: Remarkable stability of the core-shell structures established by validated density functionals. | |
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MedLine Citation:
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PMID: 22360238 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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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. |
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Authors:
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Fengyu Li; Peng Jin; De-En Jiang; Lu Wang; Shengbai B Zhang; Jijun Zhao; Zhongfang Chen |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 136 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2012 Feb |
Date Detail:
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Created Date: 2012-02-24 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 074302 Citation Subset: IM |
Affiliation:
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Department of Physics and Department of Chemistry, University of Puerto Rico, San Juan, Puerto Rico 00923, USA. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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