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Title: Coaxial nanocable composed by imogolite and carbon nanotubes

Abstract

The discovery and development of Carbon Nanotubes (CNTs) at the beginning of the 1990s has driven a major part of solid state research. The electronic properties of the CNTs have generated a large number of ideas, as building coaxial nanocables. In this work we propose a possible type of such nanocables, which is formed by three nanostructures: two conducting CNTs, where one of them is covered by an insulator (an inorganic oxide nanotube: the imogolite aluminosilicate). The theoretical calculations were carried out using the density functional tight-binding formalism, by means of the DFTB+ code. This formalism allows to calculate the band structure, which compares favorably with DFT calculations, but with a significantly lower computational cost. As a first step, we reproduce the calculations of already published results, where the formation of a nanocable composed by one CNT and the imogolite as an insulator. Afterwards, we simulate the band structure for the proposed structure to study the feasibility of the coaxial nanocable. Finally, using classical MD simulations, we study the possible mechanisms of formation of these nanocables.

Authors:
; ; ; ; ;  [1]
  1. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, 7800024 (Chile)
Publication Date:
OSTI Identifier:
22499120
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CARBON NANOTUBES; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; OXIDES

Citation Formats

Ramírez, M., González, R. I., Munoz, F., Valdivia, J. A., Rogan, J., Kiwi, M., and Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, 9170124. Coaxial nanocable composed by imogolite and carbon nanotubes. United States: N. p., 2015. Web. doi:10.1063/1.4938787.
Ramírez, M., González, R. I., Munoz, F., Valdivia, J. A., Rogan, J., Kiwi, M., & Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, 9170124. Coaxial nanocable composed by imogolite and carbon nanotubes. United States. https://doi.org/10.1063/1.4938787
Ramírez, M., González, R. I., Munoz, F., Valdivia, J. A., Rogan, J., Kiwi, M., and Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, 9170124. 2015. "Coaxial nanocable composed by imogolite and carbon nanotubes". United States. https://doi.org/10.1063/1.4938787.
@article{osti_22499120,
title = {Coaxial nanocable composed by imogolite and carbon nanotubes},
author = {Ramírez, M. and González, R. I. and Munoz, F. and Valdivia, J. A. and Rogan, J. and Kiwi, M. and Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, 9170124},
abstractNote = {The discovery and development of Carbon Nanotubes (CNTs) at the beginning of the 1990s has driven a major part of solid state research. The electronic properties of the CNTs have generated a large number of ideas, as building coaxial nanocables. In this work we propose a possible type of such nanocables, which is formed by three nanostructures: two conducting CNTs, where one of them is covered by an insulator (an inorganic oxide nanotube: the imogolite aluminosilicate). The theoretical calculations were carried out using the density functional tight-binding formalism, by means of the DFTB+ code. This formalism allows to calculate the band structure, which compares favorably with DFT calculations, but with a significantly lower computational cost. As a first step, we reproduce the calculations of already published results, where the formation of a nanocable composed by one CNT and the imogolite as an insulator. Afterwards, we simulate the band structure for the proposed structure to study the feasibility of the coaxial nanocable. Finally, using classical MD simulations, we study the possible mechanisms of formation of these nanocables.},
doi = {10.1063/1.4938787},
url = {https://www.osti.gov/biblio/22499120}, journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1702,
place = {United States},
year = {Thu Dec 31 00:00:00 EST 2015},
month = {Thu Dec 31 00:00:00 EST 2015}
}