Interaction of alkaline-earth metals encapsulated in SWNT with simple polar molecules

Isaac Jiménez-Fabian, Aned de Leon, Abraham F. Jalbout*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

The interaction of alkaline-earth metals encapsulated in single-walled carbon nanotubes M@SWNT (M = Be, Mg, Ca, Sr) with small polar molecules (NH3, HF, H2O, CH3OH, CH3SH) was investigated. The calculations show that the M@SWNT systems exhibit larger affinities for simple polar molecules than the non-metal containing systems.

Original languageEnglish
Pages (from-to)17-22
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume849
Issue number1-3
DOIs
StatePublished - 30 Jan 2008
Externally publishedYes

Bibliographical note

Funding Information:
The authors are grateful to the UNAM for valuable financial support. Professor Vladimir Basiuk is thanked for fruitful discussions. Additionally, the services of Ms. Helen Bishop are appreciated for the careful proofreading of this manuscript for grammatical and typographical errors.

Keywords

  • BLYP
  • DFT
  • Metal insertion
  • Polar molecule interactions
  • SWNT

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