Lowest enthalpy polymorph of cold-compressed graphite phase

Phys Chem Chem Phys. 2012 Apr 7;14(13):4347-50. doi: 10.1039/c2cp24066a. Epub 2012 Feb 23.

Abstract

Based on an ab initio evolutionary algorithm, a novel carbon polymorph with an orthorhombic Cmcm symmetry is predicted, named as C carbon, which has the lowest enthalpy among the previously proposed cold-compressed graphite phases.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Cold Temperature*
  • Graphite / chemistry*
  • Quantum Theory
  • Thermodynamics*

Substances

  • Graphite