This article is cited in 2 papers

Physics

Interaction of carbon nanotubes $(7,7)$ and $(8,8)$ with embedded atoms

S. A. Sozykin, V. P. Beskachko

South Ural State University

Abstract: The paper presents the results of ab initio modeling of carbon nanotubes «armchair» (7,7) and (8,8) containing atoms of lithium, sodium, magnesium, aluminum, silicon and chlorine with the density functional theory using the code Firefly. We have made calculations of the stable positions of interstitial atoms, their influence on the energy gap between the occupied and unoccupied orbitals and electron density distribution in the systems.

Keywords: carbon nanotubes, embedded atoms, density of electrons, the density functional theory.

UDC: 245.26

Received: 17.03.2010