Phase conversion from graphite toward a simple monoclinic sp 3-carbon allotrope

Jian Tao Wang, Changfeng Chen, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

We identify by ab initio calculations a simple monoclinic carbon in P2m (C2h1) 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 diamonds, and is compatible with the experimental x-ray diffraction data. These results broaden our understanding of the direct graphite-to-diamond phase transition.

Original languageEnglish
Article number024502
JournalJournal of Chemical Physics
Volume137
Issue number2
DOIs
Publication statusPublished - 2012 Jul 14

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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