Anharmonic compression of the glitter lattice

J Mol Model. 2005 Dec;12(1):111-24. doi: 10.1007/s00894-005-0015-9. Epub 2005 Nov 4.

Abstract

A previous report has described the crystal structure of glitter, which is a dense 3-,4-connected net composed of ethylenic columns that run parallel to the c-axis of the unit cell. Such a structure invites speculation as to its relative stiffness along that axis. A semiempirical expression due to Cohen was used in a previous communication to estimate its zero-pressure bulk modulus. This estimate exceeds that of any known material at 440 GPa. Further, by treating the ethylenic units as harmonic springs, a correction was computed for the elastic deformation of the carbon-carbon double bonds along the c-axis. This correction is on the order of 300 GPa for deformations of the double bonds of approximately 0.1 angstroms. The present communication treats the ethylenic units along the c-axis of glitter as anharmonic springs obeying a Morse potential and a Morse's law force. Within the anharmonic approximation, at modest bond length deformations, x', the bulk modulus at pressure of the glitter lattice exceeds 1 TPa.

MeSH terms

  • Crystallization
  • Cyclohexenes / chemistry
  • Models, Chemical*
  • Molecular Conformation

Substances

  • Cyclohexenes
  • 1,4-cyclohexadiene