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.
PopovV., Carbon nanotubes: properties and application, Materials Science and Engineering R43 (2004), 61-102.
2.
YakobsonB. and AvourisP., Mechanical Properties of Carbon Nanotubes, Carbon Nanotubes - Topics in Applied Physics 80 (2001), 287-327.
3.
RuoffR., QianD. and LiuW., Mechanical properties of carbon nanotubes: theoretical predictions and experimental measurements, C. R. Physique 4 (2003), 993-1008.
4.
YangD. and ZhangQ. et al., Thermal conductivity of multiwalled carbon nanotubes, Physical Review B 66 (2002), 165440.
5.
BandaruP., Electrical Properties and Applications of Carbon Nanotube Structures, Journal of Nanoscience and Nanotechnology 7 (2007), 1-29.
6.
BandaruP., Electrical properties and applications of carbon nanotube structures, Journal Nanosci Nanotechnol 7(4-5) (2007), 1239-1267.
7.
CharlierJ., Defects in carbon nanotubes, Accounts of chemical Research 35 (2002), 1063-1069.
8.
CaoJ., YanX., DingJ. and WangD., Band structure of carbon nanotubes: The sp3s* tight-binding model, Journal of Physics Condensed Matter 13 (2001), L271-L275.
9.
MaoY., YanX. and XiaoY., First-principles study of transition-metal-doped single-walled carbon nanotubes, Nanotechnology 16 (2005), 3092-3096.
10.
López-CorralI., GermánE., VolpeM., BrizuelaG. and JuanA., Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes, International Journal of Hydrogen Energy 35 (2010), 2377-2384.
11.
ZhuangH., ZhengG. and SohA., Interaction between transition metals and defective carbon nanotubes, Computational Materials Science 43 (2008), 823-828.
12.
DasilvaS., López-PlanesR., CarreñoR. and FrancoE., Effects of atomic vacancies and doped metallic electrical behavior of graphene sheets, Journal of Computational Methods in Sciences and Engineering 14 (2014), 207-217.
13.
BanerjeeS. and BhattacharyyaD., Electronic properties of nano-graphene sheets calculated using quantum chemical DFT, Comput. Mater. Sci. 44 (2008), 41-45.
14.
GrovesM., Malardier-JugrootC. and JugrootM., Improving Platinum Catalyst Durability with a Doped Graphene Support, J. Phys. Chem. C 116 (2012), 10548-10556.
PerdewV.J.P., ChevaryJ.A., VoskoS.H., JacksonK.A., PedersonM.R., SinghD.J. and FiolhaisC., Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B 46 (1992), 6671.
17.
WadtW.R. and HayP.J., J. Chem. Phys. 82 (1985), 270 + 284 + 299.
18.
López-PlanesR. and DasilvaS., Comparison of computational methods in the electronic structure of carbon nanotubes of single walled (8,0), J. Comput. Methods Sci. Eng. 12 (2012), 383-389.
19.
FanX., ZhengW. and KuoJ., Adsorption and Diffusion of Li on Pristine and Defective Graphene, Appl. Mater. Interfaces 4 (2012), 2432-2438.
20.
BoukhvalovD. and KatsnelsonM., Destruction of graphene by metal adatoms, Appl. Phys. Lett. 95(2) (2009), 023109.
21.
RangelE., RuizG., MaganaL. and ArellanoJ., Hydrogen adsorption on N-decorated single wall carbon nanotubes, Phys Lett. A 373 (2009), 2588-2591.
22.
BorštnikU., HodoščekM., JanežičD. and LukovitsI., Electronic structure properties of carbon nanotubes obtained by density functional calculations, Chemical Physics Letters411 (2005), 384-388.
