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arXiv · 1103.4053

The fate of the resonating valence bond in graphene

Mariapia Marchi·Sam Azadi·Sandro Sorella
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Abstract

We apply a variational wave function capable of describing qualitatively and quantitatively the so called "resonating valence bond" in realistic materials, by improving standard ab initio calculations by means of quantum Monte Carlo methods. In this framework we clearly identify the Kekulé and Dewar contributions to the chemical bond of the benzene molecule, and we establish the corresponding resonating valence bond energy of these well known structures ($\simeq 0.01$eV/atom). We apply this method to unveil the nature of the chemical bond in undoped graphene and show that this picture remains only within a small "resonance length" of few atomic units.

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Mariapia Marchi, Sam Azadi, Sandro Sorella. 2011-03-22. The fate of the resonating valence bond in graphene. https://doi.org/10.1103/physrevlett.107.086807

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