Literature DB >> 21929194

Fate of the resonating valence bond in graphene.

Mariapia Marchi1, Sam Azadi, Sandro Sorella.   

Abstract

We apply a variational wave function capable of describing qualitatively and quantitatively the so-called "resonating valence bond" (RVB) 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 establish the corresponding RVB energy of these structures (≃0.01 eV/atom). We apply this method to unveil the nature of the chemical bond in undoped graphene, providing an estimate of the RVB energy gain, and show that this picture remains only within a small "resonance length" of a few atomic units.
© 2011 American Physical Society

Entities:  

Year:  2011        PMID: 21929194     DOI: 10.1103/PhysRevLett.107.086807

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  4 in total

1.  Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene.

Authors:  Matteo Barborini; Sandro Sorella; Leonardo Guidoni
Journal:  J Chem Theory Comput       Date:  2012-04-10       Impact factor: 6.006

2.  Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional.

Authors:  I G Buda; C Lane; B Barbiellini; A Ruzsinszky; J Sun; A Bansil
Journal:  Sci Rep       Date:  2017-03-23       Impact factor: 4.996

3.  Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics.

Authors:  Matteo Barborini; Leonardo Guidoni
Journal:  J Chem Theory Comput       Date:  2015-09-08       Impact factor: 6.006

4.  Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation.

Authors:  Guglielmo Mazzola; Seiji Yunoki; Sandro Sorella
Journal:  Nat Commun       Date:  2014-03-19       Impact factor: 14.919

  4 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.