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Flavonols on graphene: a DFT insight

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Abstract

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.

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Acknowledgments

Gregorio García acknowledges the funding by Junta de Castilla y León (Spain), cofunded by European Social Fund, for a postdoctoral contract. This work was funded by Ministerio de Economía y Competitividad (Spain, Project CTQ2013-40476-R) and Junta de Castilla y León (Spain, Project BU324U14). We also acknowledge The Foundation of Supercomputing Center of Castile and León (FCSCL, Spain), Computing and Advanced Technologies Foundation of Extremadura (CénitS, LUSITANIA Supercomputer, Spain) and Consortium of Scientific and Academic Services of Cataluña (CSUC, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors.

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Authors and Affiliations

  1. Department of Chemistry, University of Burgos, 09001, Burgos, Spain

    Gregorio García & Santiago Aparicio

  2. Department of Chemical Engineering, Qatar University, P.O. Box 2713, Doha, Qatar

    Mert Atilhan

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  1. Gregorio García
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  2. Mert Atilhan
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  3. Santiago Aparicio
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Correspondence to Santiago Aparicio.

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García, G., Atilhan, M. & Aparicio, S. Flavonols on graphene: a DFT insight. Theor Chem Acc 134, 57 (2015). https://doi.org/10.1007/s00214-015-1660-4

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