The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
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 B80 fullerene [X. Wang, Phys. Rev. B 82, 153409 (2010)10.1103/PhysRevB.82.153409] is lower in energy than the B80 buckyball [N. G. Szwacki, A. Sadrzadeh, and B. I. Yakobson, Phys. Rev. Lett. 98, 166804 (2007)10.1103/PhysRevLett.98.166804] and core-shell structure [J. Zhao, L. Wang, F. Li, and Z. Chen, J. Phys. Chem. A 114, 9969 (2010)10.1021/jp1018873], and inspired by the most recent finding of another core-shell isomer as the lowest energy B80 isomer [S. De, A. Willand, M. Amsler, P. Pochet, L. Genovese, and S. Goedecher, Phys. Rev. Lett. 106, 225502 (2011)10.1103/PhysRevLett.106.225502], 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 B80. Our global minimum search showed that both B101 and B103 also prefer a core-shell structure and that B103 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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Cites
Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe
Schleyer, P. V. R., Maerker, C., Dransfeld, A., Jiao, H., & van Eikema Hommes, N. J. R. (1996) · Journal of the American Chemical Society · doi:10.1021/ja960582d · Cited by 6,210
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
Chen, Z., Wannere, C. S., Corminboeuf, C., Puchta, R., & Schleyer, P. V. R. (2005) · Chemical Reviews · doi:10.1021/cr030088+ · Cited by 3,847
Self-citationAll-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry
Alexandrova, A. N., Boldyrev, A. I., Zhai, H.-J., & Wang, L.-S. (2006) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.03.032 · Cited by 712
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Cited by
Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality
Sergeeva, A. P., Popov, I. A., Piazza, Z. A., Li, W.-L., Romanescu, C., Wang, L.-S., & Boldyrev, A. I. (2014) · Accounts of Chemical Research · doi:10.1021/ar400310g · Cited by 608
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Metadata
- Authors
- Li, F., Jin, P., Jiang, D.-E., Wang, L., Zhang, S. B., Zhao, J., & Chen, Z.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2012-02-15
- Volume
- 136
- Issue
- 7
- Pages
- 074302-074302
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1973662811
- Cited by
- 178
- References
- 3
- FWCI
- 8.54
- Type
- journal article
- Language
- en
- Open access
- closed
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- Li, F., Jin, P., Jiang, D.-E., Wang, L., Zhang, S. B., Zhao, J., & Chen, Z. (2012). B80 and B101–103 clusters: Remarkable stability of the core-shell structures established by validated density functionals. The Journal of Chemical Physics. https://doi.org/10.1063/1.3682776
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