Quantum dynamics of hydrogen interacting with single-walled carbon nanotubes: multiple H-atom adsorbates.
作者： Jason L. McAfee , Bill Poirier
DOI: 10.1063/1.3537793
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摘要: In a previous paper [J. L. McAfee and B. Poirier, J. Chem. Phys. 130, 064701 (2009)], using spin-polarized density functional theory (DFT), the authors reported binding energy of 0.755 eV, for single hydrogen atom adsorbed on pristine (unrelaxed) (5,5) single-walled carbon nanotube (SWNT) substrate. A full three-dimensional (3D) potential surface (PES) SWNT–H system was also developed, used in quantum dynamics calculation to compute all rovibrational bound states, associated equatorial longitudinal adsorbate migration rates. highly pronounced preference latter pathway at ambient temperatures observed. this work, we extend aforementioned study include multiple H-atom adsorbates. Extensive DFT calculations are performed, order ascertain most relevant dynamical pathways. For two adsorbates, SWNT–H–H is found exhibit site-specific binding, as well long-range correlation enhancem...
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