Atomistic Simulations with Carbon Nanotubes - Classical, Quantum, and Transport Modeling
| Autor: | A. Svizhenko, M. P. Anantram, Amitesh Maiti, M. in het Panhuis, J. Andzelm |
|---|---|
| Rok vydání: | 2002 |
| Předmět: |
chemistry.chemical_classification
Nanotube Molecular model Nanotechnology Polymer Carbon nanotube engineering.material Condensed Matter Physics Electronic Optical and Magnetic Materials law.invention Condensed Matter::Materials Science Field electron emission chemistry Coating law engineering Density functional theory Quantum |
| Zdroj: | physica status solidi (b). 233:49-58 |
| ISSN: | 1521-3951 0370-1972 |
| DOI: | 10.1002/1521-3951(200209)233:1<49::aid-pssb49>3.0.co;2-8 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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