This article is cited in 3 papers

Impurity centers

Simulation of chemical adsorption of hydrogen by carbon nanotubes

D. A. Bogdanova, S. V. Bulyarskii

Ulyanovsk State University

Abstract: The hydrogen chemical adsorption on a single-walled carbon nanotube (6, 6) has been studied by quantum-chemical computer simulation. Different variants of hydrogen coverage of the nanotube have been considered, and the dependences of the adsorption energy and the nanotube strain energy on the coverage density have been found. In addition, the adsorption has been considered on both the outer and inner surfaces of the nanotube wall. It has been established that some adsorption conformations are unstable, which leads to fracture of the nanotubes.

Received: 17.07.2012

 English version: Physics of the Solid State, 2013, 55:3, 567–571

Bibliographic databases:

•