title: Carbon nanostructures interacting with vitamins A, B3 and C: ab initio simulations.
abstract: The energetic and structural properties of fullerenes, carbon nanotubes and graphene interacting with vitamins A, B3 and C were studied by first principles simulations. These vitamins, which have antioxidant activities, give support to the cellular metabolism, have biochemical, therapeutic and cosmetic functions, and when combined with carbon nanostructures may have their chemical instability controlled. In this work, the results illustrate that the strongest interaction is between vitamin A and graphene. The binding energies found for the interactions between carbon nanostructures and these vitamins range from 0.10 to 0.93 eV. For all the configurations studied, a physisorption regime is observed without significant changes in the chemical and physical properties of the adsorbed vitamins, which is relevant for a drug delivery system.
authors.affiliation: Departamento de Física, Universidade Federal de Santa Maria, UFSM, 97105-900, Santa Maria, RS, Brasil.
authors.forename: Vivian Machado
authors.initials: VM
authors.lastname: de Menezes
authors.forename: Elisane
authors.initials: E
authors.lastname: Michelon
authors.forename: Jussane
authors.initials: J
authors.lastname: Rossato
authors.forename: Ivana
authors.initials: I
authors.lastname: Zanella
authors.forename: Solange Binotto
authors.initials: SB
authors.lastname: Fagan
mesh_terms: D001205:Ascorbic Acid / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry; D006108:Graphite / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry* / Q000648:ultrastructure; D009536:Niacinamide / Q000737:chemistry*; D013816:Thermodynamics; D014801:Vitamin A / Q000737:chemistry*
chemical_list: D037741:Fullerenes; D037742:Nanotubes, Carbon; D014801:Vitamin A; D009536:Niacinamide; D006108:Graphite; D001205:Ascorbic Acid