Quantum dynamics of hydrogen interacting exohedrally with single-walled carbon nanotubes

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Abstract

We perform spin-polarized density functional theory (DFT) calculations for a hydrogen atom interacting exohedrally with a (5,5) single-walled carbon nanotube (SWNT), and also full 3D quantum dynamics calculations of all H atom bound rovibrational states. A detailed and accurate characterization of the full potential energy surface (PES) requires DFT calculations along a large number of interstitial sites - 18 in all - along 33 separate, non-uniformly spaced radial values are used. The system exhibits a weak physisorptive region between 2.5 and 3.5 angstroms from the SWNT wall (51 meV well depth), and a chemisorptive region between 1.0 and 1.5 angstroms from the SWNT wall (755 meV well depth). A small barrier of +54 meV lies between these two regions, and there are also two distinct transition states that lie between adjacent chemisorptive wells. A subsequent quantum dynamical calculation of all bound rovibrational H atom eigenfunctions and energy levels then reveals interesting ramifications for the use of SWNTs as hydrogen storage devices.

Original languageEnglish
Title of host publicationAmerican Chemical Society - 237th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers
StatePublished - 2009
Event237th National Meeting and Exposition of the American Chemical Society, ACS 2009 - Salt Lake City, UT, United States
Duration: Mar 22 2009Mar 26 2009

Publication series

NameACS National Meeting Book of Abstracts
ISSN (Print)0065-7727

Conference

Conference237th National Meeting and Exposition of the American Chemical Society, ACS 2009
CountryUnited States
CitySalt Lake City, UT
Period03/22/0903/26/09

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  • Cite this

    Poirier, B. (2009). Quantum dynamics of hydrogen interacting exohedrally with single-walled carbon nanotubes. In American Chemical Society - 237th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers (ACS National Meeting Book of Abstracts).