Topological regulations of Stone-Wales graphene

Abstract

Designed synthesis of graphene-based materials containing Stone-Wales defects represents a promising strategy for graphene modification, because of their highly diverse structures and tunable properties. In graphene-based materials, Stone-Wales defects are caused by the in-plane atomic rearrangement and re-linkage of graphene's honeycomb structure. The resultant Stone-Wales graphene's are topoisomers of graphene. Topology is naturally a major factor in regulating the structures and properties of Stone-Wales graphene, but the regulation rules are mostly unclear. In this study, 478 low-energy Stone-Wales graphene allotropes with diverse topology are predicted using topology-based global optimization, for which the thermodynamic, electronic, and elastic properties are evaluated using the first-principles calculations. The dependencies of the predicated physical properties on topological quantities and patterns are explicitly determined. The current study may lay the groundwork for design, synthesis, and property tuning of graphene-based materials.