The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
B80 and Other Medium-Sized Boron Clusters: Core−Shell Structures, Not Hollow Cages
Abstract
Unbiased search on the potential energy surface of medium-sized boron clusters, with B(80), B(74), and B(68) as representatives, was carried out using simulated annealing incorporated with first-principles molecular dynamics. These boron clusters thermodynamically prefer the B(12)-centered core-shell structures, which resemble the fragment of bulk boron solids. Though these core-shell clusters lack a descriptive symmetry and may not be the true global minima, the core-shell B(80) is about 25 meV/atom lower in energy than the widely assumed highly stable "magic" B(80) fullerene. The electronic states and photoelectron spectra of these clusters are closely correlated to the structural motif, which may be helpful for detecting the cluster configurations in experiments.
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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
- Zhao, J., Wang, L., Li, F., & Chen, Z.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-08-10
- Volume
- 114
- Issue
- 37
- Pages
- 9969-9972
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1973725943
- Cited by
- 166
- References
- 3
- FWCI
- 5.41
- Type
- journal article
- Language
- en
- Open access
- closed
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- Zhao, J., Wang, L., Li, F., & Chen, Z. (2010). B80 and Other Medium-Sized Boron Clusters: Core−Shell Structures, Not Hollow Cages. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp1018873
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