par Hajgató, Balázs;Güryel, Songül;Dauphin, Yves 
;Blairon, Jean-Marie;Van Lier, Gregory;Miltner, Hans H.E.;De Proft, Frank;Geerlings, Pau̧l
Référence Indian journal of chemistry. Sect. A: Inorganic, physical, theoretical & analytical, 53, 8-9, page (1058-1063)
Publication Publié, 2014
;Blairon, Jean-Marie;Van Lier, Gregory;Miltner, Hans H.E.;De Proft, Frank;Geerlings, Pau̧lRéférence Indian journal of chemistry. Sect. A: Inorganic, physical, theoretical & analytical, 53, 8-9, page (1058-1063)
Publication Publié, 2014
Article révisé par les pairs
| Résumé : | Thermodynamic stability of graphene against stacking in the gas phase and in different solvents (N-methyl-2-pyrrolidone), dimethyl sulfoxide, and water) has been investigated using the semi-empirical PM6 method combined with supermolecular approach, and with Periodic Boundary Conditions using Density Functional Theory in conjunction with the Perdew-Burke-Erzernhof functional. In the case of a supermolecular approach, the effect of the ratio of the edge and the center part on the solvation enthalpy has also been investigated. |
