Computational studies of metal-carbon nanotube interfaces for regrowth and electronic transport.
First principles and tight binding Monte Carlo simulations show that junctions between single-walled carbon nanotubes (SWNTs) and nickel clusters are on the cluster surface, and not at subsurface sites, irrespective of the nanotube chirality, temperature, and whether the docking is gentle or forced. Gentle docking helps to preserve the pristine structure of the SWNT at the metal interface, whereas forced docking may partially dissolve the SWNT in the cluster. This is important for SWNT-based electronics and SWNT-seeded regrowth.
Borjesson
Anders
A
University of Gothenburg, SE-412 96, Gothenburg, Sweden, Laboratoire Francis Perrin, CEA Saclay, 91191 Saclay, France. anders.borjesson@hb.se
Zhu
Wuming
W
Amara
Hakim
H
Bichara
Christophe
C
Bolton
Kim
K
D002244:Carbon / Q000737:chemistry; D003198:Computer Simulation; D003460:Crystallization; D004581:Electronics; D008670:Metals / Q000737:chemistry; D008968:Molecular Conformation; D009010:Monte Carlo Method; D049329:Nanostructures / Q000737:chemistry; D036103:Nanotechnology / Q000379:methods*; D037742:Nanotubes, Carbon / Q000737:chemistry*; D009532:Nickel / Q000737:chemistry; D012984:Software; D013499:Surface Properties
D008670:Metals; D037742:Nanotubes, Carbon; D002244:Carbon; D009532:Nickel