Effect of the quantum zero-point atomic motion on the optical and electronic properties of diamond and trans-polyacetylene

Phys Rev Lett. 2011 Dec 16;107(25):255501. doi: 10.1103/PhysRevLett.107.255501. Epub 2011 Dec 14.

Abstract

The quantum zero-point motion of the carbon atoms is shown to induce strong effects on the optical and electronic properties of diamond and trans-polyacetylene, a conjugated polymer. By using an ab initio approach, we interpret the subgap states experimentally observed in diamond in terms of entangled electron-phonon states. These states also appear in trans-polyacetylene causing the formation of strong structures in the band structure that even call into question the accuracy of the band theory. This imposes a critical revision of the results obtained for carbon-based nanostructures by assuming the atoms frozen in their equilibrium positions.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Diamond / chemistry*
  • Electric Conductivity
  • Models, Chemical*
  • Models, Molecular*
  • Polyynes / chemistry*
  • Quantum Theory
  • Refractometry

Substances

  • Polyynes
  • Diamond