Electronic Structure of Single-Walled Carbon Nanotubes Governed by Odd-Electrons Interaction - Condensed Matter > Materials ScienceReport as inadecuate




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Abstract: For the first time, an approach is suggested for the quantitative descriptionof the electronic structure of single-walled carbon nanotubes and theprediction of active sites for the tube controlled functionalization in view ofthe tube length and ends structure. The approach is based on the tubecharacteristic feature connected with odd electrons and is illustrated for afamily involving fragments of arm-chair configured 4,4 single-wallednanotubes differing by length and end structure. Short and long tubes as wellas tubes with cap end and open end, in the latter case, both hydrogenterminated and empty, are considered. Algorithms of the quantitativedescription of the tubes of any length are suggested. Calculations wereperformed in the framework of the single-determinant unrestricted Hartree-Fockapproach.



Author: Elena F. Sheka, Leonid A. Chernozatonskii

Source: https://arxiv.org/







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