TY - GEN
T1 - Quantum dynamics of hydrogen interacting exohedrally with single-walled carbon nanotubes
AU - Poirier, Bill
PY - 2009
Y1 - 2009
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=78649524037&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:78649524037
SN - 9780841224414
T3 - ACS National Meeting Book of Abstracts
BT - American Chemical Society - 237th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers
Y2 - 22 March 2009 through 26 March 2009
ER -