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Title: 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
Other Titles: Effect of van der Waals Interaction on Ortho-Para Conversion of H2 on Ag(111) Surfaces
Authors: 國貞, 雄治1 Browse this author →KAKEN DB
中西, 寛2 Browse this author
DIÑO, Wilson Agerico3 Browse this author
笠井, 秀明4 Browse this author
Authors(alt): Kunisada, Yuji1
Nakanishi, Hiroshi2
Dino, Wilson Agerico3
Kasai, Hideaki4
Keywords: Ortho-Para Conversion
Issue Date: Mar-2012
Publisher: 日本表面真空学会
Journal Title: Journal of the Vacuum Society of Japan
Volume: 55
Issue: 3
Start Page: 115
End Page: 117
Publisher DOI: 10.3131/jvsj2.55.115
Abstract: We have investigated the H2 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 H2/Ag(111) was 31.0 meV, which accordingly agreed with experimental value of 25.5 meV. We also calculated the ortho-para H2 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 H2 conversion.
Type: article
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 國貞 雄治

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