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arXiv · 0805.4413

Parameterization of Theoretical Methods in the Calculation of Nano-expulsion Energies

Aned de Leon
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Abstract

The present work encompasses an investigation of the adsorption properties of small dimer species onto a zigzag single walled carbon nanotube (ZNT for short). To perform this analysis we have considered the zigzag (8, 0) system with a length of 13.5 angstroms that has a diameter of 6.3 angstroms. Various theoretical DFT and ab initio approaches were used to attempt to parameterize an ideal method for the calculation of expulsion energies for nanotube species.

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Aned de Leon. 2008-05-28. Parameterization of Theoretical Methods in the Calculation of Nano-expulsion Energies. https://arxiv.org/abs/0805.4413

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