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Updated: Jul 15, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Ab initio investigation of the NH(X)-N2 van der Waals complex
Wafaa M Fawzy1, Michael C Heaven
1Department of Chemistry, East Tennessee State University, Johnson City, TN 37614, USA.
Abstract:
The NH-N(2) van der Waals complex has been examined at the CCSD(T) level of theory using aug-cc-pVDZ and aug-cc-pVTZ basis sets. The full basis set superposition error correction was applied. Two minimum energy structures were located for the electronic ground state. The global minimum corresponds to a linear geometry of the complex (NH-N-N), with D(e)=236 cm(-1) and R(c.m.)=4.22 A. The secondary minimum corresponds to a T-shaped geometry of C(2v) symmetry, where the nitrogen atom of the H-N moiety points toward the center of mass of the N(2) unit, aligned with the a-inertial axis of the complex. The binding energy and R(c.m.) value for the secondary minimum were 144 cm(-1) and 3.63 A, respectively. This potential energy surface is consistent with the properties of matrix-isolated NH-N(2), and it is predicted that linear NH-N(2) will be a stable complex in the gas phase at low temperatures.
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