title: Effect of the chemical functionalization on charge transport in carbon nanotubes at the mesoscopic scale.
abstract: We present first-principles calculations of quantum transport in chemically functionalized metallic carbon nanotubes with lengths reaching the micrometer scale and random distributions of functional groups. Two typical cases are investigated, namely, a sp2-type bonding between carbene groups (CH2) and the nanotube sidewalls and a sp3-type bonding of nanotubes with paired phenyl groups. For similar molecular coverage density, charge transport is found to range from a quasi-ballistic-like to a strongly diffusive regime, with corresponding mean free paths changing by orders of magnitude depending on the nature of the chemical bonding.
authors.affiliation: CEA, Institut of Nanosciences and Cryogenics, INAC/SPSMS/GT, 17 rue des Martyrs, 38054 Grenoble Cedex 9, France.
authors.forename: Alejandro
authors.initials: A
authors.lastname: López-Bezanilla
authors.forename: François
authors.initials: F
authors.lastname: Triozon
authors.forename: Sylvain
authors.initials: S
authors.lastname: Latil
authors.forename: X
authors.initials: X
authors.lastname: Blase
authors.forename: Stephan
authors.initials: S
authors.lastname: Roche
mesh_terms: D000465:Algorithms; D002244:Carbon / Q000737:chemistry; D004058:Diffusion; D004548:Elasticity; D008670:Metals / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D043942:Nanotubes / Q000737:chemistry; D037742:Nanotubes, Carbon / Q000737:chemistry*; D012984:Software
chemical_list: D008670:Metals; D037742:Nanotubes, Carbon; D002244:Carbon