Please use this identifier to cite or link to this item:
http://nopr.niscpr.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 |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Appears in Collections: | IJC-A Vol.53A(08-09) [August-September 2014] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCA 53A(8-9) 1058-1063.pdf | 2.04 MB | Adobe PDF | View/Open |
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