Affiliations: Laboratorio de Física de Metales, Departamento de Física, Escuela de Ciencias, Universidad de Oriente, apartado postal 245, Cumaná, Venezuela
Correspondence:
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Corresponding author: S. Dasilva, Laboratorio de Física de Metales, Departamento de Física, Escuela de Ciencias, Universidad de Oriente, apartado postal 245, Cumaná, Venezuela. E-mail:[email protected]
Abstract: In view of the unique chemical and physical properties of
CNTs, it was proposed a theoretical study of carbon nanotube doped with
metals: Cu, Ag and Au, to observe the electronic variations occasioned.
Calculations were done using a Hybrid Functional (B3PW91) of Functional
Density Theory and the LANL2DZ basis set. In all structures, it was
calculated: band gap energy of the electrical conduction, electric charges
NBO and adsorption energy of metals at the nanotube. It was found that in
all positions of the metallic dopants, the value of the gap energy is
increased. The metal position with small gap energy, the copper, was outside
of the tube, however, for silver and gold it was inside. This indicates that
it exists an intrinsic relationship of each metal with the nanotube. For
metallic adsorptions, there was a tendency to form physical bond
interactions with the carbon nanotube.
