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Energetics and Structural Investigation of Double-Walled Carbon and Silicon Nanotubes

Published online by Cambridge University Press:  15 March 2011

Solange B. Fagan
Affiliation:
Departamento de Física, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS, Brazil
Daniela S. Sartor
Affiliation:
Departamento de Física, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS, Brazil
R. Mota
Affiliation:
Departamento de Física, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS, Brazil
R. J. Baierle
Affiliation:
Departamento de Ciências Exatas, Centro Universitário Franciscano, 97010-032, Santa Maria, RS, Brazil
Antônio J. R. da Silva
Affiliation:
Instituto de Física, Universidade de São Paulo, CxP 66318, 05315-970, São Paulo, SP, Brazil
A. Fazzio
Affiliation:
Departamento de Física, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS, Brazil Instituto de Física, Universidade de São Paulo, CxP 66318, 05315-970, São Paulo, SP, Brazil
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Abstract

Using two different approaches: Monte Carlo simulations with Tersoff empirical potential and first principles calculations, the energetics and the structural properties of double-walled carbon and silicon nanotubes are investigated. Through Tersoff potential, the changes on cohesive energies for the Si and C systems are determined for several outer tubules for a fixed inner tube. Adopting first principles calculations, based on density functional theory, the trends, in terms of the cohesive energies, are compared with the corresponding obtained results using Tersoff empirical potential. The structures, specially of the most stable double-walled nanotubes, are discussed.

Type
Research Article
Copyright
Copyright © Materials Research Society 2001

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