, III Workshop on Novel Methods for Electronic Structure Calculations

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Mechanical and electronic features of carbon nanoestructures
Ricardo Faccio

Last modified: 2009-11-30


Carbon-based materials, in particular nanostructures, have been the target of intensive research due to their interesting physical properties and potential technological applications. Here we will show ab initio studies, based on DFT, in different kind of nanostructures: carbon nanotubes, graphene and graphene nanoribbons.

First we are going to describe the consequences of the presence of vacancies and doping in graphene and graphite. In previous reports the appearance of magnetic moments was explained just because of the existence of the vacancies itself. In this work we will report how the magnetic moment depends on the nature and the geometry of the vacancies [1]. Next we are going to describe briefly the role of S and H doping in the energy gap of graphene and carbon nanotubes [2-4].

Finally pure zigzag carbon nanoribbons terminated with hydrogen atoms showed similar localized state to graphite with single atom vacancies. Here we will show the mechanical dependence of its electronics properties, demonstrating that strips of graphene can be stiffer than any other material based in carbon [5].



[1] R. Faccio, H. Pardo, P. A. Denis, R. Yoshikawa Oeiras, F.M. Araújo-Moreira, M. Veríssimo-Alves, A. W. Mombrú, Phys. Rev. B 77, 035416 (2008).

[2] P. A. Denis and R. Faccio, Chem. Phys. Lett. 460, 491 (2008).

[3] P. A. Denis, F. Iribarne and R. Faccio, J. Chem. Phys. 130, 194704 (2009).

[4] P. A. Denis, R. Faccio and A. W. Mombrú, ChemPhysChem 10, 715 (2009).

[5] R. Faccio, P. A Denis, H. Pardo, C. Goyenola and A. W. Mombrú, J. Phys.: Condens. Matter (2009), in press.

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