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

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dc.creatorde Leon, Aned
dc.date2008-05-28
dc.date.accessioned2026-07-07T09:41:31Z
dc.date.available2026-07-07T09:41:31Z
dc.descriptionThe 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.
dc.descriptionJournal of Computational and Theoretical Nanosciece (JCTN) published by American Scientific Publishers
dc.identifierhttps://arxiv.org/abs/0805.4413
dc.identifierhttp://arxiv.org/abs/0805.4413
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/161854
dc.subjectChemical Physics
dc.titleParameterization of Theoretical Methods in the Calculation of Nano-expulsion Energies
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