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27 April 2024 |
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Article overview
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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
; | | Date: |
10 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
90$^circ$ bond-rotation in a $sqrt{8}$$ imes$$sqrt{8}$ super-cell 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 based on a $sqrt{8}$ super-cell is more
stable than those based on $sqrt{9} imes sqrt{9}$, $sqrt{12} imes
sqrt{12}$ and $sqrt{13} imes sqrt{13}$ super-cells, 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. | | Source: | arXiv, 1901.2966 | | Services: | Forum | Review | PDF | Favorites | |
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