Interaction of atomic hydrogen with single-walled carbon nanotubes: A density functional theory study

Verónica Barone, Jochen Heyd, Gustavo E. Scuseria

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41 Scopus citations

Abstract

Atomic hydrogen interactions with single-walled carbon nanotubes (SWNT) was analyzed by density functional theory (DFT). It was found that a strong SWNT deformation and weakening of the nearest C-C bonds was due to the full geometry relaxation of the SWNT structure. It was also observed that binding energy of about -1.5 eV was produced by the geometric relaxation. The results show that larger band gaps are predicted by the hybrid functional than pure density functional.

Original languageEnglish
Pages (from-to)7169-7173
Number of pages5
JournalJournal of Chemical Physics
Volume120
Issue number15
DOIs
StatePublished - Apr 15 2004

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