Eur. Phys. J. B 82, 147-152 (2011)
https://doi.org/10.1140/epjb/e2011-20139-5

A DFT study of carbon nanobuds

¹ Department of Physical Chemistry, Boroujerd Branch, Islamic Azad University, Boroujerd, Iran
² Department of Physical Chemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran
³ Department of Chemistry, Villanova University, Villanova, PA, USA

Corresponding author: ^a Ahmaseif@yahoo.com

Received: 25 February 2011
Revised: 7 April 2011
Published online: 29 June 2011

Abstract

In the framework of the density functional theory (DFT) calculations, we present a first time investigation of the properties of four kinds of configurations of carbon nanobuds (CNBs) in which a perfect or defective C60 molecule attaches covalently on the surface of an armchair single-walled carbon nanotube (SWCNT). Chemical shielding (CS) parameters were calculated for the optimized structures. Our results indicate that carbon nanobuds have different values of formation energy, band gap energy, dipole moment, charge transfer and chemical-shielding isotropy (CSI), which result from the many covalent combinations of the fullerenes with the carbon nanotubes. These calculations were carried out using the Gaussian 09 software package.