A comparative study of the interaction of nickel, titanium, palladium, and gold metals with single-walled carbon nanotubes: A DFT approach

Abstract

Interactions between transition metal atoms, nickel, titanium, palladium and gold and (3,3), (4,2), (6,0) and (5,1) carbon nanotubes were studied using first principles calculations. The Fermi energy levels of the carbon nanotubes studied were found to increase during interactions with the transition metal atoms. Amongst the four metals, gold atom was found to have an enhanced interaction with the nanotubes transforming from semiconducting to a conducting tube. Titanium was also found to show similar characteristics to gold only when the atom was placed in the middle of the carbon nanotubes. Nickel and palladium atoms interactions did not affect much the electronic properties of the carbon nanotubes, with some slight changes in the electronic properties at some specific sites of the nanotubes. It is proposed from this study that, the carbon nanotube-metal interactions could be used as a guide to shed light on the electronic properties of such materials which could become promising engineering materials and revolutionize the electronic industry.