First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111)

C. Thierfelder; rnW. G. Schmidt

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First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111)

机译：（1×1）-O / Rh（111）上水吸附和高密度界面冰结构的第一性原理研究

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The adsorption of water monomers, small water clusters, and water thin films on (1 × 1)-O/Rh( 111) surfaces is studied by density-functional theory. The calculations give a microscopic interpretation for the high-density ice phase detected experimentally on the surface [K. D. Gibson, M. Viste, and S. J. Sibener, J. Chem. Phys. 112, 9582 (2000)].

机译：利用密度泛函理论研究了水单体，小团簇和水薄膜在（1×1）-O / Rh（111）表面的吸附。这些计算为从表面实验检测到的高密度冰相提供了微观解释[K. D. Gibson，M.Viste和S.J. Sibener，J.Chem。物理112，9582（2000）]。

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《Physical review》 |2010年第11期|p.115402.1-115402.5|共5页
作者
C. Thierfelder; rnW. G. Schmidt;
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作者单位

Lehrstuhl fuer Theoretische Physik, Universitaet Paderborn, 33095 Paderborn, Germany;

rnLehrstuhl fuer Theoretische Physik, Universitaet Paderborn, 33095 Paderborn, Germany;

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正文语种 eng
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关键词
wetting; adsorbate structure (binding sites, geometry); hydrogen bonding, hydrophilic effects;

机译：润湿吸附物结构（结合位点;几何形状）;氢键;亲水作用;

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1. The adsorption of water on clean and oxygen predosed Rh(111): Surface templating via (1x1)-O/Rh(111) induces formation of a novel high-density interfacial ice structure [J] . Gibson KD., Sibener SJ., Viste M. The Journal of Chemical Physics . 2000,第21期

机译：清洁的和预先装好的氧气的Rh（111）上的水吸附：通过（1x1）-O / Rh（111）进行表面模板化可诱导形成新型的高密度界面冰结构
2. Interfacial stability, electronic structure and bond characteristics of Pt3Zr (111)/Pt(111) interfaces: A first-principles study [J] . Pan Y., Lin Y. H., Wang H., Computational Materials Science . 2016,第Null期

机译：Pt3Zr（111）/ Pt（111）界面的界面稳定性，电子结构和键合特性：第一性原理研究
3. Interfacial stability, electronic structure and bond characteristics of Pt3Zr (111)/Pt(111) interfaces: A first-principles study [J] . Pan Y., Lin Y. H., Wang H., Computational Materials Science . 2016,第Null期

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4. Adsorption of atomic and molecular oxygen on 3C-SiC(111) and ((111)) surfaces: A first-principles study [C] . Junjie Wang, Litong Zhang, Qingfeng Zeng, ICMSI;International conference of molecular simulations and applied informatics technologies . 2010

机译：原子和分子氧在3C-SiC（111）和（（111））表面上的吸附：第一性原理研究
5. X-ray absorption and infrared spectra of water and ice: A first-principles electronic structure study. [D] . Chen, Wei. 2009

机译：水和冰的X射线吸收和红外光谱：第一性原理电子结构研究。
6. Effects of Transition Element Additions on the Interfacial Interaction and Electronic Structure of Al(111)/6H-SiC(0001) Interface: A First-Principles Study [O] . Changqing Wang, Weiguang Chen, Jingpei Xie 2021

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7. RHEED and AES study of Si (111).RAD.3*.RAD.3-R30.DEG. structure induced by adsorption of impurity gases. [O] . Ayahiko Ichimiya, Shoji Mizuno 1989

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8. Surface and Interfacial Studies of Ice and Interaction of Water and Polymeric Materials at Temperatures Below 0C. (Adsorption of Water Vapor on Polymers and Freezing of Aqueous Polymer Solutions with Reference to Cryobiology) [R] . Jellinek, H. H. G., Fok, S. Y., Nagarajan, V., 1969

机译：冰的表面和界面研究以及水和聚合物材料在0℃以下的相互作用。（参考低温学，吸附水蒸气对聚合物的吸附和冷冻水性聚合物溶液）

First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111)

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