Parameterization of theoretical methods in the calculation of nano-expulsion energies

Aned De Leon

doi:10.1166/jctn.2009.1079

Parameterization of theoretical methods in the calculation of nano-expulsion energies

Aned De Leon^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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 A° that has a diameter of 6.3 A°. 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.

Original language	English
Pages (from-to)	605-609
Number of pages	5
Journal	Journal of Computational and Theoretical Nanoscience
Volume	6
Issue number	3
DOIs	https://doi.org/10.1166/jctn.2009.1079
State	Published - Mar 2009
Externally published	Yes

Keywords

Ab initio
Adsorption
DFT
Dimer species
Zigzag Swnt

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10.1166/jctn.2009.1079

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Parameterization of theoretical methods in the calculation of nano-expulsion energies

Abstract

Keywords

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