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Title: 氷および銀表面上での水素分子吸着シミュレーション
Other Titles: A density functional study of hydrogen molecule adsorption on ice and Ag surfaces
Authors: 國貞, 雄治1 Browse this author →KAKEN DB
Authors(alt): Kunisada, Yuji1
Keywords: 水素
ice surface
density functional theory
first-principles calculation
Issue Date: 24-Mar-2020
Publisher: 低温科学第78巻編集委員会
Journal Title: 低温科学
Volume: 78
Start Page: 181
End Page: 190
Abstract: 固体表面は吸着や拡散,化学反応などの様々な物理現象が起きる場である.天文学などの分野にお いても,宇宙空間に存在する星間塵表面が分子進化に果たす役割が注目を集めている.本論文では宇 宙空間での化学反応を理解するための第一歩として,氷表面上での水素分子の吸着状態に関する理論 的研究の成果を紹介する.氷表面上での水素分子の吸着において,水分子が持つ電場が非常に重要な 寄与を果たし,ポテンシャル異方性が数十meVに達することを見出した.一方,分子性固体である 氷表面との比較のため,銀表面上での水素分子の吸着状態を調査したところ,分散力が支配的であり, ポテンシャル異方性は5meV程度であることを明らかにした.
Hydrogen is the most abundant element in space. Therefore, the adsorption states of hydrogen molecules play important roles in chemical reactions in the interstellar medium, which generally consists of ice. In the case of molecular clouds, chemical reactions occur in extreme environments, at extremely low temperatures and extremely high vacuum conditions. In this paper, we theoretically investigated physisorption on ice Ih and ice XI surfaces. We focused on the molecular adsorption states on various surfaces as a first step in revealing the chemical reaction. We also treated an Ag(111) surface to discuss the contribution of the surfaceʼs electric field to the hydrogen adsorption states. The ice Ih and ice XI surfaces had a large potential anisotropy of about 30 meV because of the electric field of watermolecules.Ontheotherhand,Ag(111)surfaceshadapotentialanisotropyofonly5meV,thisbeingbecausethe dispersion interaction plays a dominant role in the H2/Ag(111) system.
Type: bulletin (article)
Appears in Collections:低温科学 = Low Temperature Science > 第78巻

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