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Ab Initio Study of Si Doped Carbon Nanotubes: Electronic and Structural Properties

Published online by Cambridge University Press:  21 March 2011

A. Fazzio
Affiliation:
Instituto de Física, Universidade de São Paulo, Caixa Postal 66318, 05315–970, São Paulo, Brazil Departamento de Física, Universidade Federal de Santa Maria, 97105–900, Santa Maria, RS, Brazil
R. J. Baierle
Affiliation:
Departamento de Ciências Naturais e Exatas, Centro Universitário Franciscano, 97010–032, Santa Maria, RS, Brazil
Solange B. Fagan
Affiliation:
Departamento de Física, Universidade Federal de Santa Maria, 97105–900, Santa Maria, RS, Brazil
Ronaldo Mota
Affiliation:
Departamento de Física, Universidade Federal de Santa Maria, 97105–900, Santa Maria, RS, Brazil
Antônio J. R. da Silva
Affiliation:
Instituto de Física, Universidade de São Paulo, Caixa Postal 66318, 05315–970, São Paulo, Brazil
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Abstract

We report the electronic and structural properties of silicon doped carbon nanotubes using first principles calculations based on the density-functional theory. In the doped metallic nanotube a resonant state appears about 0.7 eV above the Fermi level and for the semiconductor tube the Si introduces an empty level at approximately 0.6 eV above the top of the valence band.

Type
Research Article
Copyright
Copyright © Materials Research Society 2001

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