Stone-Wales graphene: A Two Dimensional Carbon Semi-Metal with Magic Stability

HengChuang Yin, Xizhi Shi, Chaoyu He, Miguel Martinez-Canales, Jin Li, Chris J. Pickard, Chao Tang, Tao Ouyang, Chunxiao Zhang, Jianxin Zhong

Research output: Contribution to journalArticlepeer-review

Abstract

A two-dimensional carbon allotrope, Stone-Wales graphene, is identified in stochastic group and graph constrained searches and systematically investigated by first-principles calculations. Stone-Wales graphene consists of well-arranged Stone-Wales defects, and it can be constructed through a 90deg bond rotation in a √8×√8 supercell of graphene. Its calculated energy relative to graphene, +149 meV/atom, makes it more stable than the most competitive previously suggested graphene allotropes We find that Stone-Wales graphene (SW-graphene) based on a √8 supercell is more stable than those based on √9×√9, √12×√12, and √13×√13 supercells, and is a “magic size” that can be further understood through a simple “energy splitting and inversion” model. The calculated vibrational properties and molecular dynamics of SW-graphene confirm that it is dynamically stable. The electronic structure shows SW-graphene is a semimetal with distorted, strongly anisotropic Dirac cones.
Original languageEnglish
Pages (from-to)041405
Number of pages5
JournalPhysical review B: Condensed matter and materials physics
Volume99
Issue number04
DOIs
Publication statusPublished - 22 Jan 2019

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