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Updated: Jun 12, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Electronic structure analysis of the ground-state potential energy curve of Be(2)
Michael W Schmidt1, Joseph Ivanic, Klaus Ruedenberg
1Department of Chemistry and Ames Laboratory (US-DOE), Iowa State University, Ames, Iowa 50011, USA.
Abstract:
The recently measured ground-state potential energy curve of the diatomic beryllium molecule is reproduced to within an accuracy of 20 cm(-1) by a full valence configuration interaction calculation based on augmented correlation-consistent double-, triple-, and quadruple-zeta basis sets, followed by a two-tier extrapolation to the complete basis set limit and complemented by a configuration interaction estimate of the core and core-valence correlations. The origin of binding in Be(2) as well as the unusual shape of its potential energy curve is elucidated by an in-depth analysis of the contributions of the various components of this wave function to the bonding process. Beyond the bonding region, the 6/8 London dispersion interaction is recovered.
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