title: Improving the electrical conductivity of carbon nanotube networks: a first-principles study.
abstract: We address the issue of the low electrical conductivity observed in carbon nanotube networks using first-principles calculations of the structure, stability, and ballistic transport of different nanotube junctions. We first study covalent linkers, using the nitrene-pyrazine case as a model for conductance-preserving [2 + 1] cycloadditions, and discuss the reasons for their poor performance. We then characterize the role of transition-metal adsorbates in improving mechanical coupling and electrical tunneling between the tubes. We show that the strong hybridization between the transition-metal d orbitals with the π orbitals of the nanotube can provide an excellent electrical bridge for nanotube-nanotube junctions. This effect is maximized in the case of nitrogen-doped nanotubes, thanks to the strong mechanical coupling between the tubes mediated by a single transition metal adatom. Our results suggest effective strategies to optimize the performance of carbon nanotube networks.
authors: Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
authors: Elise Y
authors: EY
authors: Li
authors: Nicola
authors: N
authors: Marzari
mesh_terms: D003198:Computer Simulation; D004553:Electric Conductivity; D008956:Models, Chemical; D008958:Models, Molecular; D037742:Nanotubes, Carbon / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size
chemical_list: D037742:Nanotubes, Carbon