Glycine interaction with carbon nanotubes: An ab initio study

Andreas Mavrantonakis, Stavros C. Farantos, George E. Froudakis

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

The interaction of the glycine radical on the side walls of both armchair and zigzag single walled carbon nanotubes is investigated by density functional theory. It is found that the interaction potential of the N-centered glycine radical with the tubes has a minimum of 16.9 (armchair) and 20.2 (zigzag) kcal/mol with respect to the dissociation products. In contrast, the C-centered radical, which is 22.7 kcal/mol lower in energy than the N-centered radical, does not form stable complexes with both types of carbon nanotubes.

Original languageEnglish (US)
Pages (from-to)6048-6050
Number of pages3
JournalJournal of Physical Chemistry B
Volume110
Issue number12
DOIs
StatePublished - Mar 30 2006

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