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

Aned De Leon*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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 languageEnglish
Pages (from-to)605-609
Number of pages5
JournalJournal of Computational and Theoretical Nanoscience
Issue number3
StatePublished - Mar 2009
Externally publishedYes


  • Ab initio
  • Adsorption
  • DFT
  • Dimer species
  • Zigzag Swnt


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