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Updated: Jun 19, 2026
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Exploration of structure, potential energy surface, and stability of planar C3B3
Jingling Shao1, Rongwei Shi, Cheng Wang
1State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing, 210009, China.
Abstract:
The geometrical structures, potential energy surface, stability, and bonding character of low-energy isomers of planar C(3)B(3) were systematically explored and investigated at the B3LYP/6-311+G(d)// CCSD(T)/6-311+G(d) level for the first time. A large number of planar structures for low-energy isomers of C(3)B(3) are located and reported. In particular, isomers 1 (C(s),(2)A') and 2 (C(s),(2)A'), with a belt-like structure corresponding to the lowest-energy structures of planar C(3)B(3), are revealed. Based on molecular orbital (MO) and natural bond orbital (NBO) analyses, delocalized sigma MOs, multi-centered sigma MOs, and delocalized pi MOs play an important role in stabilizing the structures of low-energy isomers of C(3)B(3). It is interesting to note from isomerization analysis that the interconversion of isomers 2 and 7 can be realized through two isomerization channels. The results demonstrate that isomers 1, 2, 3, 4, 7, 9, 12, 17, 19, and 20 of C(3)B(3) are stable both thermodynamically and kinetically at the B3LYP/ 6-311+G(d)//CCSD(T)/ 6-311+G(d) level, and that they are observable in the laboratory, which is helpful for future experimental studies of C(3)B(3).
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