Curvature‐dependent adsorption of water inside and outside armchair carbon nanotubes

  title={Curvature‐dependent adsorption of water inside and outside armchair carbon nanotubes},
  author={Shulai Lei and Beate Paulus and Shujuan Li and Burkhard Schmidt},
  journal={Journal of Computational Chemistry},
  pages={1313 - 1320}
The curvature dependence of the physisorption properties of a water molecule inside and outside an armchair carbon nanotube (CNT) is investigated by an incremental density‐fitting local coupled cluster treatment with single and double excitations and perturbative triples (DF‐LCCSD(T)) study. Our results show that a water molecule outside and inside (n, n) CNTs (n = 4, 5, 6, 7, 8, 10) is stabilized by electron correlation. The adsorption energy of water inside CNTs decreases quickly with the… 

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  • T. Ohba
  • Chemistry
    Angewandte Chemie
  • 2014
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