6533b856fe1ef96bd12b1d0e
RESEARCH PRODUCT
The fate of the resonating valence bond in graphene
Sandro SorellaMariapia MarchiSam Azadisubject
PhysicsStrongly Correlated Electrons (cond-mat.str-el)Quantum Monte CarloCondensed Matter - SuperconductivityQuantum monte carloGeneral Physics and AstronomyFOS: Physical sciencesResonance (chemistry)Atomic unitsMolecular physicsSettore FIS/03 - Fisica della MateriaSuperconductivity (cond-mat.supr-con)Condensed Matter - Strongly Correlated ElectronsChemical bondAb initio quantum chemistry methodsResonance valence bondAtomPhysics::Atomic and Molecular ClustersCondensed Matter::Strongly Correlated ElectronsValence bond theoryGrapheneAtomic physicsGeneralized valence bonddescription
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 Kekul\'e 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-03-21 |