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Electronic and Structural Properties of Carbon Nanotubes Molecular Junction

Published online by Cambridge University Press:  15 March 2011

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
Copyright
Copyright © Materials Research Society 2001

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References

1. Gimzewski, J. K. and Joaquim, C., Science 283, 1683 (1999).CrossRefGoogle ScholarPubMed
2. Collins, Philip G., Zettl, A., Bando, H., Thess, A. and Smalley, R.E., Science 278, 100 (1997).CrossRefGoogle Scholar
3. Charlier, J. C., Ebbesen, T.W. and Lambin, Ph., Phys. Rev. B 53, 11108 (1996).CrossRefGoogle Scholar
4. Meunier, V., Henrard, L. and Lambin, Ph., Phys. Rev. B 57, 2586 (1998).CrossRefGoogle Scholar
5. Lambin, Ph., Fonseca, A., Vigneron, J.P., Nagy, J.B. and Lucas, A.A., Chem. Phys. Lett. 245, 85 (1995).CrossRefGoogle Scholar
6. Chico, L., Crespi, V.H., Benedict, L.X., Loui, S.G. and Cohen, M.L., Phys. Rev. Lett. 76, 971 (1996).CrossRefGoogle Scholar
7. Chico, L., Benedict, L.X., Louie, S.G. and Cohen, M.L., Phys. Rev. B 54, 2600 (1996).CrossRefGoogle Scholar
8. Itoh, S., Ihara, S. and Kitami, J., Phys. Rev. B 47, 1703 (1993).CrossRefGoogle Scholar
9. Ihara, S., Itoh, S. and Kitakami, J. I., Phys. Rev. B 48, 5643 (1993).CrossRefGoogle Scholar
10. Stevens, W. J., Basch, H. and Krauss, M., J. Chem. Phys. 81, 6026 (1984).CrossRefGoogle Scholar
11. Schmidt, M.W., Baldridge, K.K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S. J., Windus, T. L., Dupuis, M. and Montgomery, J. A., Comput. Chem. 14, 1347 (1993).CrossRefGoogle Scholar
12. Tersoff, J., Phys. Rev. Lett. 56, 632 (1986).CrossRefGoogle Scholar
13. Tersoff, J., Phys. Rev. B 37, 6991 (1988).CrossRefGoogle Scholar

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