title: Metal-doped carbon nanotubes interacting with vitamin C.
abstract: In this paper, the structural, electronic and magnetic properties of carbon nanotubes doped with Al, Fe, Mn and Ti atoms interacting with vitamin C molecules are studied through first principles simulations based on the density functional theory. The charge transfers are obtained from the vitamins into the tubes for adsorption and substitutional doping cases. The highest binding energies of vitamin C molecules are calculated for the Al substitutional and Ti adsorbed cases, with values of about 1.20 and 3.26 eV, respectively. The results demonstrated that, depending on doping, the spin polarizations and the conductance characters of the systems can change, which could be relevant to improve the molecule adsorption on carbon nanostructures.
authors.affiliation: Departamento de Física, Universidade Federal de Minas Gerais, UFMG, 31270-901, Belo Horizonte, MG, Brazil.
authors.forename: Alisson R
authors.initials: AR
authors.lastname: Cadore
authors.forename: Ivana
authors.initials: I
authors.lastname: Zanella
authors.forename: Vivian M
authors.initials: VM
authors.lastname: de Menezes
authors.forename: Jussane
authors.initials: J
authors.lastname: Rossato
authors.forename: Ronaldo
authors.initials: R
authors.lastname: Mota
authors.forename: Solange B
authors.initials: SB
authors.lastname: Fagan
mesh_terms: D000535:Aluminum / Q000737:chemistry / Q000378:metabolism*; D001205:Ascorbic Acid / Q000378:metabolism*; D007501:Iron / Q000737:chemistry / Q000378:metabolism*; D008345:Manganese / Q000737:chemistry / Q000378:metabolism*; D008958:Models, Molecular; D037742:Nanotubes, Carbon / Q000737:chemistry* / Q000648:ultrastructure; D014025:Titanium / Q000737:chemistry / Q000378:metabolism*
chemical_list: D037742:Nanotubes, Carbon; D008345:Manganese; D000535:Aluminum; D014025:Titanium; D007501:Iron; D001205:Ascorbic Acid