Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/29240
Title: Solvation of graphene sheets vs. dimerization: A theoretical study
Authors: Hajgató, Balázs
Güryel, Songül
Dauphin, Yves
Blairon, Jean-Marie
Lier, Gregory Van
Miltner, Hans E
Proft, Frank De
Geerlings, Paul
Keywords: Thermodynamic stability;Graphene;Dimerization;Stacking;Solubility
Issue Date: Aug-2014
Publisher: NISCAIR-CSIR, India
Abstract: 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.
Page(s): 1058-1063
URI: http://hdl.handle.net/123456789/29240
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.53A(08-09) [August-September 2014]

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