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Updated: Mar 19, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Revisiting the symmetry breaking in the X̃(2)Σu (+) state of BNB
1Department of Chemistry, Laboratory of Physical Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Athens 157 71, Hellas.
Abstract:
In agreement with our previous work [A. Kalemos, J. Chem. Phys. 138, 224302 (2013)], we established the centrosymmetric nature of the ground BNB state by means of the Restricted Coupled Cluster Singles and Doubles + Perturbative Triples (RCCSD(T)) computational method. We have also studied the symmetry adapted or broken behavior at the Configuration Interaction Singles and Doubles (CISD), CISD + Davidson Correction (CISD + Q), and RCCSD(T) computational levels based on various solutions of the Restricted Hartree-Fock (RHF) equations. Our theoretical conclusions are in agreement with the experimental results concerning the structure of the titled species.
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