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 sp(2)-bonded materials in general.
Stone-Wales defects in graphene and other planar sp(2)-bonded materials / J, Ma; Alfe, D; Michaelides, A; Wang, E. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 80:3(2009). [10.1103/PhysRevB.80.033407]
Stone-Wales defects in graphene and other planar sp(2)-bonded materials
Alfe D;
2009
Abstract
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 sp(2)-bonded materials in general.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.