Investigation of the interaction of iron oxide with carbon nanotubes

Abstract

This paper presents the results of a theoretical study of the properties of two types of carbon nanotubes (armchair and zigzag) using the quantum chemical method of density functional theory within the framework of a molecular cluster model. We have investigated the process of external adsorption of iron oxide on the outer surface of nanotubes. The main energy characteristics of these processes, such as distance and adsorption energy, were determined. The study of the possibility of modifying nanotubes with metal oxides is extremely important to determine their effect on sensory activity in relation to micro quantities of various substances (metal atoms, carbon dioxide molecules, organic molecules). Such systems can act as a highly sensitive element of sensor devices that has selectivity in detecting various materials that can be used for medical needs, solving environmental problems, applicable in law enforcement agencies for conducting forensic examinations, as well as detecting trace amounts of narcotic and psychotropic substances. But the first stage of this study is the need to establish the most stable system: a nanotube – iron oxide. To do this, we conducted a simulation of the addition of iron oxide in three positions (above the atom, the center of the bond between them, the center of the hexagon) and established their most effective mutual arrangement. Energy advantageous positions are the location of iron oxide above the atom of the nanotube surface or the center of bond between them. It was found that there is a change in the charge distribution and energy gap during the interaction of the nanotube and metal oxide.

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Zaporotskov Pavel
Volgograd State University
Russia

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