|
This article is cited in 3 scientific papers (total 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
Citation:
D. A. Bogdanova, S. V. Bulyarskii, “Simulation of chemical adsorption of hydrogen by carbon nanotubes”, Fizika Tverdogo Tela, 55:3 (2013), 514–518; Phys. Solid State, 55:3 (2013), 567–571
Linking options:
https://www.mathnet.ru/eng/ftt12354 https://www.mathnet.ru/eng/ftt/v55/i3/p514
|
|