Determining the cohesive energy of coronene by dispersion-corrected DFT methods: periodic boundary conditions vs. molecular pairs

J C Sancho-García; A J Pérez-Jiménez; Y Olivier

doi:10.1063/1.4907268

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: periodic boundary conditions vs. molecular pairs

J Chem Phys. 2015 Feb 7;142(5):054702. doi: 10.1063/1.4907268.

Authors

J C Sancho-García¹, A J Pérez-Jiménez¹, Y Olivier²

Affiliations

¹ Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain.
² Laboratory for Chemistry of Novel Materials, University of Mons, B-7000 Mons, Belgium.

PMID: 25662655
DOI: 10.1063/1.4907268

Abstract

We investigate the cohesive energy of crystalline coronene by the dispersion-corrected methods DFT-D2, DFT-D3, and DFT-NL. For that purpose, we first employ bulk periodic boundary conditions and carefully analyze next all the interacting pairs of molecules within the crystalline structure. Our calculations reveal the nature and importance of the binding forces in every molecular pair tackled and provide revised estimates of the effects of two- and three-body terms, leading to accurate results in close agreement with experimental (sublimation enthalpies) reference values.