Ag(111)表面上の水素分子のオルソ・パラ転換におけるファン・デル・ワールス力の影響  [in Japanese] Effect of van der Waals Interaction on Ortho-Para Conversion of H<sub>2</sub> on Ag(111) Surfaces  [in Japanese]

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  We have investigated the H<sub>2</sub> molecular adsorption on the Ag(111) surfaces. To treat van der Waals (vdW) interaction accurately, we performed first principles calculation based on spin-polarized density functional theory (DFT) with the semiempirical correction term of vdW interaction. We got the value of 36.0 meV as the depth of potential energy with this method. We also found that in-plane diffusion barrier was less than 1.3 meV, and zero-point energy about perpendicular direction to the surfaces was 5.0 meV. Totally, the adsorption energy of H<sub>2</sub>/Ag(111) was 31.0 meV, which accordingly agreed with experimental value of 25.5 meV. We also calculated the ortho-para H<sub>2</sub> conversion rate with the anisotropic potential energy. We found that this anisotropy induced the hindered rotational state, which imposed steric effects and accelerated ortho-para H<sub>2</sub> conversion.<br>


  • Journal of the Vacuum Society of Japan

    Journal of the Vacuum Society of Japan 55(3), 115-117, 2012

    The Vacuum Society of Japan


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