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Title: 計算科学的手法による氷表面上での水素分子の吸着特性の解明
Other Titles: A Density Functional Theory Study of Adsorption States of Hydrogen Molecules on Ice Surfaces
Authors: 國貞, 雄治1 Browse this author →KAKEN DB
Authors(alt): Kunisada, Yuji1
Keywords: Density functional theory
Hydrogen molecules
Issue Date: Jul-2017
Publisher: 日本表面真空学会
Journal Title: Journal of the Vacuum Society of Japan
Volume: 60
Issue: 7
Start Page: 249
End Page: 255
Publisher DOI: 10.3131/jvsj2.60.249
Abstract: We theoretically investigated physisorption on ice Ih and ice XI surfaces, because the physisorption states of adsorbates play important roles in the chemical reaction on the interstellar medium, which generally consists of ice, with the extremely low temperature (10 K) condition. In this paper, we focused on hydrogen molecules as adsorbates because hydrogen is the most abundant element in space. At first, we briefly reviewed the way to treat the van der Waals interaction in density functional theory. We also showed the calculated adsorption states of hydrogen molecules on ice Ih and ice XI surfaces. We found the non-local correlation functional, which can treat the dispersion interaction, improved the potential energies of physisorbed hydrogen molecules on ice Ih and ice XI surfaces.
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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