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Updated: May 30, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Planar tetracoordinate carbon versus planar tetracoordinate boron: the case of CB4 and its cation
Zhong-hua Cui1, Maryel Contreras, Yi-hong Ding
1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
Abstract:
In this study, we analyzed CB(4) and its cation, CB(4)(+). Using CCSD(T)/aug-cc-pVQZ//CCSD(T)/aug-cc-pVTZ quantum-chemical calculations, we found that the neutral molecule is in accord with the results of Boldyrev and Wang, having a C(s) global minimum with a planar tricoordinate carbon structure, contradicting previous studies. In contrast, CB(4)(+), which was reported by an early mass spectroscopic study, has a planar tetracoordinate carbon (ptC) atom, demonstrating that a modification of the charge can promote the stabilization of a ptC structure.
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