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

Research output: Contribution to journalArticle

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

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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

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.

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