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

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

2008-05-28

arxiv.org/abs/0805.4413v1

Physics

Chemical Physics

Journal of Computational and Theoretical Nanosciece (JCTN) published by American Scientific Publishers

Scientific paper

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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