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Using density functional theory with the generalized gradient approximation, we have studied the H2 ad- sorption on 3,3 carbon nanotube with a small diameter of 4 Å. Three adsorption states are found, including one physisorption and two chemisorption states. We find that a chemisorption state similar to that previously reported for larger diameter nanotube will actually evolve into a lower energy state with the underlying C - C bond ripped upon a small perturbation. An energy barrier of 2.7 eV is found for H2 dissociation on the tube. Since the barrier is high, the dissociation of H2 should be a rare event and the interaction of H2 with 3,3 tube is mainly through physisorption. But once chemisorption occurs, the hydrogenated tube is only metastable against ripping.

physical review b

Theoretical study of the adsorption of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>on (3,3) carbon nanotubes

Theoretical study of the adsorption ofH2on (3,3) carbon nanotubes