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

Research output: Contribution to journalArticle

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.

Original languageEnglish
Article number054702
JournalJournal of chemical physics
Volume142
Issue number5
DOIs
Publication statusPublished - 7 Feb 2015
Externally publishedYes

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