Electronic and Transport Properties of Carbon Nano Peapods

TL;DR

This paper provides a theoretical analysis of how the electronic and transport properties of carbon nanotube peapods with encapsulated C60 molecules vary with nanotube diameter, revealing minor effects in larger tubes and significant changes in smaller, endothermic configurations.

Contribution

It offers new insights into the diameter-dependent electronic behavior of C60-encapsulated carbon nanotubes, highlighting the transition from minor to major property changes.

Findings

Minor charge transfer in larger peapods

Significant electronic changes in smaller peapods

Charge transfer direction reverses in small diameters

Abstract

We theoretically studied the electronic and electrical properties of metallic and semiconducting peapods with encapsulated C_{60} (C_{60}@CNT) as a function of the carbon nanotube (CNT) diameter. For exothermic peapods (CNT diameter > 11.8 A), only minor changes, ascribed to a small structural deformation of the nanotube walls, were observed. These include a small electron charge transfer (less than 0.10 electron) from the CNT to the C_{60} molecules and a poor mixing of the C_{60} orbitals with those of the CNT. Decreasing the diameter of the nanotube leads to a modest increase of the charge density located between the C_{60}'s. More significant changes are obtained for endothermic peapods (CNT diameter < 11.8 A). We observe a large electron charge transfer from C_{60} to the tube, and a drastic change in electron transport characteristics and electronic structure. These results are discussed in terms of pi-pi interaction and C_{60} symmetry breaking.