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

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

2007-09-21

arxiv.org/abs/0709.3502v1

Physics

Condensed Matter

Materials Science

20 pages, 7 figures, 3 tables

Scientific paper

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.

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