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Electronic and Structural Properties of Carbon Nanotubes Molecular Junction

  • M. Machado (a1), P. Piquini (a1), R. Mota (a1) and A. Fazzio (a1) (a2)

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.

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Electronic and Structural Properties of Carbon Nanotubes Molecular Junction

  • M. Machado (a1), P. Piquini (a1), R. Mota (a1) and A. Fazzio (a1) (a2)

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