Theoretical study of doping carbon nanotubes with transition
Brito, G. S.1, Vargas, M. R1, Santos, J.D1, Martins, J.B.L2, Taft, C.A3, Longo, E4
Universidade Estadual de Goiás, UnUCET, GO, Brazil
Universidade de Brasília, Brazil
Centro Brasileira de Pesquisas Físicas, Rio de Janeiro, RJ, Brazil
,Universidade Estadual Paulista - Araraquara, SP, Brazil
Carbon nanotubes have mechanical and electronic properties which can be used , for
example, for gas sensors and conductors. This a particularly attractive possibility for the
development of carbon structures, such as doped nanotubes with transition metals for
catalytical applications [1, 2].
In this work theoretical calculations were made using the semi-empirical MNDO and
ab initio B3LYP/6-31G method in carbon nanotubos with substitutional doping. The
structures analyzed were the zigzag configuration (8,0) as well as armchair, (4,4), each with
fived levels. Doping was made with Fe, Ti, Ni substituting carbon atoms in the extremities
and middle of the nanotubes. In Fig. 1 is represented the doped nanotubes with Fe atoms in
both extremities and in the middle. The results obtained were analyzed in relation to charge
distribution, |HOMO-LUMO| differences and bond distances.
Figura 1: Carbon nanotube model doped with Fe in both extremities and in the middle
Keywords: Carbon nanotubes, substitutional doping.
[1] STOYANOV, S. R.; TITOV, A. V.; KRÁL, P. Coordination Chemistry Review , v. 253, 2009.
[2] STOYANOV, S. R.; KRÁL, P. The Journal of chemical physics, v. 129, 2008.
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