title: Determining the cohesive energy of coronene by dispersion-corrected DFT methods: periodic boundary conditions vs. molecular pairs.
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.
authors: Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain.
authors: J C
authors: JC
authors: Sancho-García
authors: Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain.
authors: A J
authors: AJ
authors: Pérez-Jiménez
authors: Laboratory for Chemistry of Novel Materials, University of Mons, B-7000 Mons, Belgium.
authors: Y
authors: Y
authors: Olivier