Atomistic Simulations with Carbon Nanotubes - Classical, Quantum, and Transport Modeling

• Published in: Physica Status Solidi (b) (Germany) 2002-09, Vol.233 (1), p.49-58
• Main Authors: Maiti, A., Andzelm, J., Svizhenko, A., Anantram, M.P., in het Panhuis, M.
• Format: Article
• Language: English
• Subjects: 62.25.+g; 71.15. -m; 73.22.-f; 73.63.Fg; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Electron states; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals; Exact sciences and technology; Mechanical and acoustical properties of condensed matter; Mechanical properties of nanoscale materials; Methods of electronic structure calculations; Physics; Theories and models of many electron systems
• ISSN: 0370-1972; 1521-3951
• DOI: 10.1002/1521-3951(200209)233:1<49::AID-PSSB49>3.0.CO;2-8

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.