Flavonols on graphene: a DFT insight

作者：Garcia Gregorio; Atilhan Mert; Aparicio Santiago^*

来源：Theoretical Chemistry Accounts, 2015, 134(5): 57.

DOI：10.1007/s00214-015-1660-4

• Graphene
• Flavonols
• Adsorption
• DFT

Density functional theory (DFT) has been used to study the adsorption of flavonols on the graphene surface, focusing our interest on flavonol features. For this purpose, four flavonols were chosen in order to infer the effects of hydroxyl groups in different positions with regard to their molecular behavior on the graphene surface. In addition, different DFT approximations (GGA, LDA and empirical dispersion-corrected functional) were selected. Changes in the flavonol geometries rising from the interactions with the graphene surface, interaction mechanism, biding energies and electronic structure were analyzed. A topological analysis of the electronic density as well as the examination of the reduced density gradient surfaces was applied to assess the nature and the strength of the interactions between the graphene surface and flavonols. To our knowledge, there is not literature devoted to the study of the adsorption of flavonol molecules on the graphene surface.

• 出版日期2015-4-14