Electronic Structure of Single-Walled Carbon Nanotubes Governed by Odd-Electrons Interaction

TL;DR

This paper introduces a novel method to quantitatively analyze the electronic structure of single-walled carbon nanotubes based on odd-electron interactions, aiding in predicting active sites for functionalization.

Contribution

It presents a new approach for describing nanotube electronic structures considering odd-electron effects, applicable to various lengths and end structures.

Findings

Method successfully predicts active sites for functionalization.

Approach applicable to nanotubes of any length.

Calculations performed using unrestricted Hartree-Fock method.

Abstract

For the first time, an approach is suggested for the quantitative description of the electronic structure of single-walled carbon nanotubes and the prediction of active sites for the tube controlled functionalization in view of the tube length and ends structure. The approach is based on the tube characteristic feature connected with odd electrons and is illustrated for a family involving fragments of arm-chair configured (4,4) single-walled nanotubes differing by length and end structure. Short and long tubes as well as tubes with cap end and open end, in the latter case, both hydrogen terminated and empty, are considered. Algorithms of the quantitative description of the tubes of any length are suggested. Calculations were performed in the framework of the single-determinant unrestricted Hartree-Fock approach.