TY - JOUR
T1 - Determining the cohesive energy of coronene by dispersion-corrected DFT methods
T2 - Periodic boundary conditions vs. molecular pairs
AU - Sancho-García, J. C.
AU - Pérez-Jiménez, A. J.
AU - Olivier, Y.
PY - 2015/2/7
Y1 - 2015/2/7
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84923803645&partnerID=8YFLogxK
U2 - 10.1063/1.4907268
DO - 10.1063/1.4907268
M3 - Article
AN - SCOPUS:84923803645
SN - 0021-9606
VL - 142
JO - Journal of chemical physics
JF - Journal of chemical physics
IS - 5
M1 - 054702
ER -