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The effect of curvature of Li-doped polycyclic hydrocarbon on its interaction energy with H2 and H2O: DF-SAPT (DFT) calculation

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In this work, the interaction of three Li+-doped polycyclic hydrocarbons (Li+-DPH) with H2 and H2O was calculated to investigate the effect of curvature of substrate on the interaction energy (Eint). For this purpose, the Eint and its decomposed energy components (electrostatic (Eelec), exchange (Eexch), induction (Eind), and dispersion energy (Edisp)) were calculated using DF-SAPT (DFT) methodology for the selected systems (Li+-(3,3) carbon nanotube (Li+-CNT33), Li+-(6,6) carbon nanotube (Li+-CNT66), and Li+-graphene). According to the results, Eint does not change significantly with curvature for the interaction between both H2 and H2O gases and the selected Li+-DPH. Since the variation of the Eint with the curvature of Li+-DPH is not significant, the selection of a planar Li+-DPH is a trustworthy model to develop a general force field for describing the interaction between a Li+-DPH and adsorbed gases. The results reveal that, in the case of the H2, the components Eelect, Eexch, Eind, and Edisp have shown a decreasing trend with Li+-DPH’s curvature decrement. However, for the H2O, Eelect, Eexch, and Eind decrease from the Li+-CNT33 to the Li+-CNT66 while they increase from the Li+-CNT66 to the Li+-graphene. In this case, the Edisp increases with a decrease of the curvature of Li+-DPH. Finally, it can be seen that although the variation of the Eint with the curvature of Li+-DPH is not significant, the variation trend of the interaction energy components and the amount of variation depend on the gas molecule and in some cases are not negligible.

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The authors gratefully acknowledge the Sheikh Bahaei National High Performance Computing Center (SBNHPCC) for providing computing facilities and time.


SBNHPCC is supported by the Scientific and Technological Department of Presidential Office and Isfahan University of Technology (IUT).

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Correspondence to Hossein Farrokhpour.

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Bamdad, M., Farrokhpour, H., Najafi, B. et al. The effect of curvature of Li-doped polycyclic hydrocarbon on its interaction energy with H2 and H2O: DF-SAPT (DFT) calculation. Struct Chem 29, 1745–1751 (2018). https://doi.org/10.1007/s11224-018-1158-5

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  • Curvature
  • CNT
  • Cation-doped polycyclic hydrocarbons