Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 127, Issue 16, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2786988
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The interaction between H-2 molecules and boron nitride (BN) single-walled nanotubes with BN divacancies is investigated with density-functional theory. Our calculations reveal that H-2 molecules adsorb physically outside defective BN nanotubes, and cannot enter into BN nanotubes through bare BN divacancies because the energy barrier is as high as 4.62 eV. After the defects are saturated by hydrogen atoms, the physisorption behavior of H-2 molecules is not changed, but the energy barrier of H-2 molecules entering into BN nanotubes through the defects is reduced to 0.58 eV. This phenomenon is ascribed to hydrogen saturation induced reduction of electrostatic potential around the defects. (C) 2007 American Institute of Physics.
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