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J Chem Phys. 2012 Jul 14;137(2):024502. doi: 10.1063/1.4732538.

Phase conversion from graphite toward a simple monoclinic sp3-carbon allotrope.

Author information

1
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China. wjt@aphy.iphy.ac.cn

Abstract

We identify by ab initio calculations a simple monoclinic carbon in P2/m (C(2h)(1)) symmetry with an alternating zigzag and armchair buckling of the carbon sheets in AA stacking, which is formed via a distinct one-layer by one-layer conversion mechanism along the [210] direction assisted by a large lattice distortion. It is dynamically stable and energetically favorable as well as recently identified orthorhombic W- and monoclinic M-carbon. Moreover, this new phase has a wider band gap than diamond's, and is compatible with the experimental x-ray diffraction data. These results broaden our understanding of the direct graphite-to-diamond phase transition.

PMID:
22803542
DOI:
10.1063/1.4732538
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