| Ab initio study of transport properties in defected carbon nanotubes: an O(N) approach (2008) | |||||||||||||||
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| 8 pages, 12 figures (publisher version).-- PACS nrs.: 73.63.Fg, 72.10.Fk, 73.23.-b.-- Printed version published on July 23, 2008.-- ArXiv pre-print available at: http://arxiv.org/abs/0801.2732v1. A combination of ab initio simulations and linear-scaling Green's functions techniques is used to analyze the transport properties of long (up to 1 µm) carbon nanotubes with realistic disorder. The energetics and the influence of single defects (monovacancies and divacancies) on the electronic and transport properties of single-walled armchair carbon nanotubes are analyzed as a function of the tube diameter by means of the local orbital first-principles Fireball code. Efficient O(N) Green's functions techniques framed within the Landauer–Büttiker formalism allow a statistical study of the nanotube conductance averaged over a large sample of defected tubes and thus extraction of the nanotube localization length. The cases of zero and room temperature are both addressed.. This work was partially supported by Spanish MCyT under contracts MAT2004-01271, MAT2005-01298, MAT2002-01534 and NAN2004-09183-C10, and by Comunidad de Madrid under contract S0505/MAT-0303 and the European Community IST-2001-38052 and NMP4-CT-2004-500198 grants. AR acknowledges support by the European Community Network of Excellence Nanoquanta (NMP4-CT-2004-500198), SANES (NMP4-CT-2006-017310), DNANANODEVICES (IST-2006-029192), NANO-ERA-Chemistry projects, Spanish MEC (FIS2007-65702-C02-01), Basque Country University (SGIker ARINA) and Basque Country Government (Grupos Consolidados 2007).. Peer reviewed | |||||||||||||||
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