Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surface

Hiromi Nakai, Yasuaki Kikuchi

    Research output: Contribution to journalArticle

    13 Citations (Scopus)

    Abstract

    Adsorption of formate (HCOO) onto a Cu(111) surface has been treated theoretically using 18 kinds of Cun (6 ≤ n ≤ 56) clusters. The energy density analysis (EDA) proposed by Nakai has been adopted to examine surface-molecule interactions for different cluster sizes. EDA results for the largest model cluster Cu56 have shown that the adsorption-induced energy density variation in Cu atoms decays with distance from the adsorption site. Analysis of this decay, which can be carried out using the EDA technique, is important because it enables verification of the reliability of the model cluster used. In the case of formate adsorption onto the Cu(111) surface, it is found that at least a four-layer model cluster is necessary to treat the surface-molecule interaction with chemical accuracy.

    Original languageEnglish
    Pages (from-to)917-925
    Number of pages9
    JournalJournal of Computational Chemistry
    Volume27
    Issue number8
    DOIs
    Publication statusPublished - 2006 Jun

    Fingerprint

    formic acid
    Adsorption
    Energy Density
    Molecules
    Interaction
    Decay
    Atoms
    Model

    Keywords

    • Adsorption process
    • Cluster model
    • Cluster size dependency
    • Copper catalysis
    • Energy density analysis

    ASJC Scopus subject areas

    • Chemistry(all)
    • Safety, Risk, Reliability and Quality

    Cite this

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    abstract = "Adsorption of formate (HCOO) onto a Cu(111) surface has been treated theoretically using 18 kinds of Cun (6 ≤ n ≤ 56) clusters. The energy density analysis (EDA) proposed by Nakai has been adopted to examine surface-molecule interactions for different cluster sizes. EDA results for the largest model cluster Cu56 have shown that the adsorption-induced energy density variation in Cu atoms decays with distance from the adsorption site. Analysis of this decay, which can be carried out using the EDA technique, is important because it enables verification of the reliability of the model cluster used. In the case of formate adsorption onto the Cu(111) surface, it is found that at least a four-layer model cluster is necessary to treat the surface-molecule interaction with chemical accuracy.",
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    AU - Kikuchi, Yasuaki

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