caa a22 4500 605488258 CHVBK 20210128100454.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00214-015-1660-4 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1660-4 Flavonols on graphene: a DFT insight [Elektronische Daten] [Gregorio García, Mert Atilhan, Santiago Aparicio] 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. Springer-Verlag Berlin Heidelberg, 2015 Graphene nationallicence Flavonols nationallicence Adsorption nationallicence DFT nationallicence García Gregorio Department of Chemistry, University of Burgos, 09001, Burgos, Spain aut Atilhan Mert Department of Chemical Engineering, Qatar University, P.O. Box 2713, Doha, Qatar aut Aparicio Santiago Department of Chemistry, University of Burgos, 09001, Burgos, Spain aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-13 1432-881X 134:5<1 2015 134 214 https://doi.org/10.1007/s00214-015-1660-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1660-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- García Gregorio Department of Chemistry, University of Burgos, 09001, Burgos, Spain aut NATIONALLICENCE 700 1- Atilhan Mert Department of Chemical Engineering, Qatar University, P.O. Box 2713, Doha, Qatar aut NATIONALLICENCE 700 1- Aparicio Santiago Department of Chemistry, University of Burgos, 09001, Burgos, Spain aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-13 1432-881X 134:5<1 2015 134 214