Electronic structures and Raman features of a carbon nanobud

TL;DR

This study uses first-principles calculations to explore the electronic and vibrational properties of carbon nanobuds, revealing their semiconducting or metallic behavior, new electronic states, and characteristic Raman features that suggest an attaching configuration.

Contribution

It provides the first detailed theoretical analysis of the electronic and vibrational properties of carbon nanobuds, distinguishing attaching from embedding modes.

Findings

Carbon nanobuds can be semiconducting or metallic depending on nanotube size.

New electronic states appear at 0.3-0.8 eV above the Fermi level.

Characteristic Raman modes indicate attaching configuration.

Abstract

By employing the first-principles calculations, we investigate electronic properties of a novel carbon nanostructure called a carbon nanobud, in which a $C_{60}$ molecule covalently attaches or embeds in an armchair carbon nanotube. We find that the carbon nanobud exhibits either semiconducting or metallic behavior, depending on the size of the nanotube, as well as the combination mode. Moreover, with respect to the case of the corresponding pristine nanotubes, some new electronic states appear at 0.3-0.8 eV above the Fermi level for the carbon nanobuds with the attaching mode, which agrees well with the experimental reports. In addition, the vibrational properties of the carbon nanobuds are explored. The characteristic Raman active modes for both $C_{60}$ and the corresponding pristine nanotube present in Raman spectra of the carbon nanobuds with attaching modes, consistent with the observations of a recent experiment. In contrast, such situation does not appear for the case of the carbon nanobud with the embedding mode. This indicates that the synthesized carbon nanobuds are probably of the attaching configuration rather than the embedding configuration.