Fan, X. F. and Zhu, Zexuan and Shen, Z. X. and Kuo, Jer-Lai (2008) On the use of bond-counting rules in predicting the stability of C12B6N6 fullerene. JOURNAL OF PHYSICAL CHEMISTRY C, 112 (40). pp. 15691-15696.
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp803921k
The stability and the BN-substitution pattern of C12B6N6 fullerene have been investigated by bond-counting rules (BCR) with density functional theory (DFT) calculations (B3LYP/6-31G*). It is found that while the simple BCR by including only the nearest-neighbor terms can serve as an effective guide to look for the low-energy alloy configurations, contributions beyond simple BCR by including more than two-body terms are essential for a quantitative description. The substitutions of BN units in the cage seem to follow a ``continuity'' pattern in the low-energy configurations. Though all the alloy configurations have positive mixing energy, the low-energy isomers are quite stable (less than 150 meV/atom). We expect that these fullerene structures can be synthesized under the high temperature and nonequilibrium experimental conditions offered by the modem growth techniques such as laser ablation, direct-current arc, and chemical vapor deposition.
|Subjects:||Material Science > Functional and hybrid materials|
Material Science > Nanofabrication processes and tools
Physical Science > Nano objects
|Deposited By:||Farnush Anwar|
|Deposited On:||09 Jan 2009 17:10|
|Last Modified:||23 Jan 2009 10:22|
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