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Issue title: V Congress of Theoretical and Computational Physical Chemistry, 8-10 of December of 2014, Altos de Pipe, Caracas, Venezuela
Guest editors: Fernando Ruette, Anibal Sierralta, Morella Sánchez and Ney Luiggi
Article type: Research Article
Authors: Dasilva, S.* | López-Planes, R.
Affiliations: Laboratorio de Física de Metales, Departamento de Física, Escuela de Ciencias, Universidad de Oriente, apartado postal 245, Cumaná, Venezuela
Correspondence: [*] 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:dasilva_ventus@yahoo.com
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.
Keywords: Nanotubes, transition metals, adsorption, doped
DOI: 10.3233/JCM-160662
Journal: Journal of Computational Methods in Sciences and Engineering, vol. 17, no. 1, pp. 71-79, 2017
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