Single and regular hydrogenation and oxidation of carbon nanotubes: MNDO calculations

Abstract

ABSTRACT:Calculations of electron energetic characteristics of atomic hydrogen adsorption processes on internal and external surfaces of single-walled carbon nanotubes (tubulenes) of (6,6) "armchair" type having cylindrical symmetry have been carried out. This article reports also on the results of calculations of the atomic adsorption of oxygen on the surface of armchair and zigzag single-walled carbon nanotubes. Ionic-embedded covalent-cyclic cluster (IECCC) and molecular cluster models within the framework of semiempirical quantum chemical scheme MNDO well shown in the theoretical researches of electronic molecular and periodic solid-state structures have been used. The electronic and energy characteristics of the oxidation processes are analyzed, and the most energetically favorable oxide structure of the (6,6) nanotube is determined. It is found that narrow-gap nanotubes show a tendency to metallic behavior as their surface is saturated with oxygen atoms.

Concomitant coronary and multiple arch vessel stenoses in patients treated with external beam radiation: Pathophysiological basis and endovascular treatment

“…The current paper continues a series of our articles devoted to the study of carbon nanotube adsorption properties 36–42 and to find out the mechanism of chemisorption processes. The aim of our paper is to present the consecutive quantum‐chemical investigation results of hiral SWNT adsorption properties regarding the atomic hydrogenation and fluorination.…”

“…The aim of our paper is to present the consecutive quantum‐chemical investigation results of hiral SWNT adsorption properties regarding the atomic hydrogenation and fluorination. Despite the numerous publications 7–42 concerning problems of carbon nanotube hydrogenation and fluorination, it is interesting to research the dependence of the process energy characteristics on the tube geometry, to study the surface deformation caused by the adsorption, and also to calculate the chemical bond and activation energies.…”