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Electronic and Structural Properties of Carbon Nanotubes Molecular Junction

Published online by Cambridge University Press:  15 March 2011

M. Machado ,
P. Piquini ,
R. Mota  and
A. Fazzio
M. Machado
Affiliation:
Departamento de Física, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS, Brazil
P. Piquini
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
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

The electronic and structural properties of finite junctions produced by connecting two C nanotubes, saturated with hydrogens in both edges, are investigated using first-principles calculations, through self-consistent field Hartree-Fock-Roothaan method. The main target of our study is a molecular junction, which connects (10,0) and (6,6) tubes by the introduction of pentagon-heptagon pair defects diametrically opposed in the structure. The charge distributions, the character of the highest occupied molecular orbitals and the densities of states are determined for the finite (10,0) and (6,6) nanotubes and for the formed junction. An energetic analysis is also performed using ab-initio approach and empirical Tersoff potential.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 633: Symposium A – Nanotubes and Related Materials , 2000 , A14.33
Copyright
Copyright © Materials Research Society 2001

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