Solvation of graphene sheets vs. dimerization: A theoretical study

Abstract

<span style="mso-fareast-font-family:" ms="" mincho";="" letter-spacing:-.1pt;mso-ansi-language:en-us;mso-bidi-language:ar-sa"="" lang="EN-US">Thermodynamic stability of graphene against stacking in the gas phase and in different solvents (N-methyl-2-pyrrolidone),<span style="mso-fareast-font-family: " ms="" mincho";mso-ansi-language:en-us;mso-bidi-language:ar-sa"="" lang="EN-US"> 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.

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