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- W1966156669 abstract "The displacement of $mathrm{C}{mathrm{O}}_{2}$ by Xe on single-walled nanotube bundles is investigated with Fourier transform infrared spectroscopy (FTIR) and grand canonical Monte Carlo (GCMC) simulations. The FTIR experiments show that $mathrm{C}{mathrm{O}}_{2}$ physisorption at $77phantom{rule{0.3em}{0ex}}mathrm{K}$ produces an infrared peak at $2330phantom{rule{0.3em}{0ex}}{mathrm{cm}}^{ensuremath{-}1}$ for endohedral physisorption and at $2340phantom{rule{0.3em}{0ex}}{mathrm{cm}}^{ensuremath{-}1}$ for groove/external surface physisorption. Exposure to Xe causes a sequential displacement of $mathrm{C}{mathrm{O}}_{2}$ from these sites as shown by an intensity loss of the $2330phantom{rule{0.3em}{0ex}}{mathrm{cm}}^{ensuremath{-}1}$ peak, which precedes the loss at $2340phantom{rule{0.3em}{0ex}}{mathrm{cm}}^{ensuremath{-}1}$. The GCMC simulations on heterogeneous and homogenous bundles show that $mathrm{C}{mathrm{O}}_{2}$ in endohedral sites is initially displaced by Xe before that in groove/external surface sites. The $mathrm{C}{mathrm{O}}_{2}$ populations in each site of the bundle are taken from the GCMC simulations and used to model the variation of the FTIR intensities as a function of Xe pressure. The qualitative agreement between the simulated and experimental intensity changes is good, suggesting that the intensity changes seen in the experiments are related to $mathrm{C}{mathrm{O}}_{2}$ displacement from the sites indicated in the simulations." @default.
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- W1966156669 date "2004-10-22" @default.
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- W1966156669 title "Displacement of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi mathvariant=normal>C</mml:mi><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>by Xe in single-walled carbon nanotube bundles" @default.
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- W1966156669 doi "https://doi.org/10.1103/physrevb.70.165416" @default.
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