TY - JOUR
T1 - Stone-Wales defects in graphene and other planar s p2 -bonded materials
AU - Ma, Jie
AU - Alfè, Dario
AU - Michaelides, Angelos
AU - Wang, Enge
PY - 2009/8/6
Y1 - 2009/8/6
N2 - Density functional theory and quantum Monte Carlo simulations reveal that the structure of the Stone-Wales (SW) defect in graphene is more complex than hitherto appreciated. Rather than being a simple in-plane transformation of two carbon atoms, out-of-plane wavelike defect structures that extend over several nanometers are predicted. Equivalent wavelike SW reconstructions are predicted for hexagonal boron-nitride and polycyclic aromatic hydrocarbons above a critical size, demonstrating the relevance of these predictions to s p2 -bonded materials in general.
AB - Density functional theory and quantum Monte Carlo simulations reveal that the structure of the Stone-Wales (SW) defect in graphene is more complex than hitherto appreciated. Rather than being a simple in-plane transformation of two carbon atoms, out-of-plane wavelike defect structures that extend over several nanometers are predicted. Equivalent wavelike SW reconstructions are predicted for hexagonal boron-nitride and polycyclic aromatic hydrocarbons above a critical size, demonstrating the relevance of these predictions to s p2 -bonded materials in general.
UR - http://www.scopus.com/inward/record.url?scp=69549084323&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.80.033407
DO - 10.1103/PhysRevB.80.033407
M3 - Article
AN - SCOPUS:69549084323
SN - 1098-0121
VL - 80
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 3
M1 - 033407
ER -