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Atomistic Simulations with Carbon Nanotubes – Classical, Quantum, and Transport Modeling
Author(s) -
Maiti A.,
Andzelm J.,
Svizhenko A.,
Anantram M.P.,
in het Panhuis M.
Publication year - 2002
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(200209)233:1<49::aid-pssb49>3.0.co;2-8
Subject(s) - carbon nanotube , formalism (music) , multiscale modeling , nanotechnology , molecular dynamics , materials science , nanotube , transport phenomena , density functional theory , chemical physics , computational chemistry , physics , chemistry , mechanics , art , musical , visual arts
Theoretical modeling of carbon nanotubes continues to provide useful insight and guidance to many experimental efforts toward technological applications. Molecular modeling tools have been used to study important structural, electronic, elastic, transport, and growth properties of nanotubes. We report results from three recent simulations: (i) effect of adsorbates on field emission from a nanotube tip; (ii) effect of mechanical deformation and chirality of nanotubes on electronic transport; and (iii) coating and solubilizing nanotubes by a polymer. The reported simulations are based on first principles density functional theory (DFT), classical molecular mechanics, and tight‐binding transport based on the Green's function formalism.