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    (H2O)10 and (H2O)12 on a Virtual Metal Surface: The Growth of Ice

    Henschel, Henning and Krämer, Tobias and Lankau, Timm (2006) (H2O)10 and (H2O)12 on a Virtual Metal Surface: The Growth of Ice. Langmuir, 22 (26). pp. 10942-10950. ISSN 0743-7463

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    (H2O)10 and (H2O)12 are used to investigate the growth of ice on metal surfaces with hexagonal symmetry. The model of the virtual metal surface was used to separate the electronic structure of the metal from that of the water cluster while maintaining the geometric constraints imposed by the metal surface on the water cluster. To complement the ab initio calculations on the water cluster, an additional multicenter analysis was done to analyze the hydrogen bonds within the clusters. These calculations suggested that the water bilayer structure adjacent to the virtual metal surface effectively shields the growing ice cystal from the metal surface.

    Item Type: Article
    Keywords: (H2O)10; (H2O)12; Virtual Metal Surface; Growth; Ice;
    Academic Unit: Faculty of Science and Engineering > Chemistry
    Faculty of Science and Engineering > Research Institutes > Hamilton Institute
    Item ID: 15534
    Identification Number:
    Depositing User: Tobias Kraemer
    Date Deposited: 21 Feb 2022 16:00
    Journal or Publication Title: Langmuir
    Publisher: ACS Publications
    Refereed: Yes
    Use Licence: This item is available under a Creative Commons Attribution Non Commercial Share Alike Licence (CC BY-NC-SA). Details of this licence are available here

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