Functionalization of carbon nanotubes by copper and nickel atoms: a theoretical study
Dmitry F. Sergeev1,2, Natalia P. Boroznina1, Sergey V. Boroznin1, Irina V. Zporotskova1; 1Volgograd State University, Volgograd, Russia; 2Vniktineftekhimoborudovanie JSC, Volgograd, Russia
Abstract
This paper presents the results of theoretical studies of the effect of functionalization by copper and nickel atoms on the conductive properties of carbon nanotubes (CNTs). To carry out the analysis, the method of density functional theory (DFT) was used within the framework of the B3LYP functional, using the 6-31G basis. The calculations performed made it possible to determine the most optimal positions of copper and nickel atoms on the CNT surface. The location of metal atoms above the center of the CNT hexagon turned out to be the best. Further, based on this study, a computer simulation of the regular adsorption of atoms of selected metals on the CNT surface was carried out. The analysis of the electron-energy state of the resulting nanosystems made it possible to determine the values of the band gap. With this kind of regular adsorption, a decrease in the band gap is observed, which indicates an improvement in the conductive properties of the obtained systems relative to “pure” CNTs.
Speaker
Sergeev Dmitry
Volgograd State University
Russia
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