Theoretical modelling of the glycine radical addition to carbon nanotubes

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

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

The addition reactions of the C-centred and the N-centred Glycine radicals to the side walls of an armchair (4,4) Single Walled Carbon Nanotube are investigated by density functional theory. It is found that the N-centred Glycine radical binds strongly to the tube, having an interaction energy of 22 kcal/mol. In contrast the C-centred radical which is 22.7 kcal/mol lower in energy than the N-centred radical, has no binding energy upon addition to the tube walls.

Original languageEnglish (US)
Pages (from-to)88-91
Number of pages4
JournalReviews on Advanced Materials Science
Volume11
Issue number1
StatePublished - Mar 1 2006

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