title: Quantum electronic stability in selective enrichment of carbon nanotubes.
abstract: We have studied the structural and electronic stability of a helical ribbon of flavin mononucleotide wrapping around single-walled carbon nanotubes using first-principles density-functional calculations. The helical ribbon is formed through hydrogen bonding between adjacent uracil moieties of the isoalloxazine ring and stabilized through concentric pi-pi interactions. The electronic structure calculations reveal quantum electronic stability associated with lattice registry and band alignment between the helical assembly and the (8,6) nanotube. The electronic stability plays an essential role in the experimentally observed highly selective enrichment of specific chirality tubes.
authors.affiliation: Department of Physics and Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314, USA.
authors.forename: Olayinka O
authors.initials: OO
authors.lastname: Ogunro
authors.forename: Xiao-Qian
authors.initials: XQ
authors.lastname: Wang
mesh_terms: D005486:Flavin Mononucleotide / Q000737:chemistry*; D005415:Flavins / Q000737:chemistry*; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D037742:Nanotubes, Carbon / Q000737:chemistry*; D009711:Nucleotides / Q000737:chemistry; D011108:Polymers / Q000737:chemistry; D011789:Quantum Theory; D013499:Surface Properties
chemical_list: D005415:Flavins; D037742:Nanotubes, Carbon; D009711:Nucleotides; D011108:Polymers; C008173:isoalloxazine; D005486:Flavin Mononucleotide