PMID- 21929194
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20120504
LR  - 20110920
IS  - 1079-7114 (Electronic)
IS  - 0031-9007 (Linking)
VI  - 107
IP  - 8
DP  - 2011 Aug 19
TI  - Fate of the resonating valence bond in graphene.
PG  - 086807
AB  - 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 Kekule and Dewar 
      contributions to the chemical bond of the benzene molecule and establish the 
      corresponding RVB energy of these structures ( approximately 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.
CI  - (c) 2011 American Physical Society
FAU - Marchi, Mariapia
AU  - Marchi M
AD  - SISSA, Via Bonomea 265, 34136 Trieste, Italy and Dipartimento di Fisica, 
      Universita di Trieste, strada Costiera 11, 34151 Trieste, Italy.
FAU - Azadi, Sam
AU  - Azadi S
FAU - Sorella, Sandro
AU  - Sorella S
LA  - eng
PT  - Journal Article
DEP - 20110819
PL  - United States
TA  - Phys Rev Lett
JT  - Physical review letters
JID - 0401141
EDAT- 2011/09/21 06:00
MHDA- 2011/09/21 06:01
CRDT- 2011/09/21 06:00
PHST- 2011/01/24 00:00 [received]
PHST- 2011/09/21 06:00 [entrez]
PHST- 2011/09/21 06:00 [pubmed]
PHST- 2011/09/21 06:01 [medline]
AID - 10.1103/PhysRevLett.107.086807 [doi]
PST - ppublish
SO  - Phys Rev Lett. 2011 Aug 19;107(8):086807. doi: 10.1103/PhysRevLett.107.086807. 
      Epub 2011 Aug 19.