T-carbon: a novel carbon allotrope

Phys Rev Lett. 2011 Apr 15;106(15):155703. doi: 10.1103/PhysRevLett.106.155703. Epub 2011 Apr 15.

Abstract

A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group Fd3m as diamond, which is thus coined as T-carbon. The calculations on geometrical, vibrational, and electronic properties reveal that T-carbon, with a considerable structural stability and a much lower density 1.50 g/cm3, is a semiconductor with a direct band gap about 3.0 eV, and has a Vickers hardness 61.1 GPa lower than diamond but comparable with cubic boron nitride. Such a form of carbon, once obtained, would have wide applications in photocatalysis, adsorption, hydrogen storage, and aerospace materials.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adsorption
  • Boron Compounds / chemistry
  • Carbon / chemistry*
  • Crystallization / methods*
  • Diamond / chemistry*
  • Electronics
  • Hardness
  • Hydrogen
  • Manufactured Materials
  • Models, Chemical*
  • Vibration

Substances

  • Boron Compounds
  • boron nitride
  • Carbon
  • Diamond
  • Hydrogen