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- W2041569897 abstract "Geometry optimizations and vibration frequencies of B4C clusters were performed with Becke-3LYP method using 6-31G(d) basis set. We have found 14 stable isomers, and the most stable structure among them is the five-member ring containing two three-member boron rings. We also analyzed these stable isomers in detail, and the results show that the structures containing three-member boron rings are predominant in energy for B4C clusters. In terms of MO and NBO analysis, the three-centered bond and the π-electron delocalization play an important role in stabilizing the planar five-member rings of these B4C clusters. Our calculations suggest that isomer4 can be converted into isomer7 with only an energy barrier of 0.31 kJ mol-1 at the B3LYP/6-311G+(3df) level. Although the planar structures of the five-member rings (isomers12−14) can be converted with each other, the conversions of isomer14 to isomer13 and isomer13 to isomer12 have high-energy barriers of 70.99 and 68.51 kJ mol-1 at the B3LYP/6-31G(d) level, respectively." @default.
- W2041569897 created "2016-06-24" @default.
- W2041569897 creator A5040593287 @default.
- W2041569897 creator A5049662454 @default.
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- W2041569897 date "2007-01-09" @default.
- W2041569897 modified "2023-09-27" @default.
- W2041569897 title "The Conversion among Various B<sub>4</sub>C Clusters: A Density Functional Theoretical Study" @default.
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- W2041569897 doi "https://doi.org/10.1021/jp0664115" @default.
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