Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

Chem Commun (Camb). 2016 Jan 31;52(9):1820-3. doi: 10.1039/c5cc08982d.

Abstract

An ab initio quantum-mechanical theoretical framework is presented to compute the thermal properties of molecular crystals. The present strategy combines dispersion-corrected density-functional-theory (DFT-D), harmonic phonon dispersion, quasi-harmonic approximation to the lattice dynamics for thermal expansion and thermodynamic functions, and quasi-static approximation for anisotropic thermo-elasticity. The proposed scheme is shown to reliably describe thermal properties of the urea molecular crystal by a thorough comparison with experimental data.

MeSH terms

  • Crystallization
  • Urea / chemistry*

Substances

  • Urea