A DFT study of carbon nanobuds |
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| Authors: | A Seif E Zahedi T S Ahmadi |
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| Institution: | (1) Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran;(2) Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran;(3) Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran;(4) Department of Chemistry, Gonbad Kavoos Branch, Islamic Azad University, Gonbad Kavoos, Golestan, Iran |
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| 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. |
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