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    Electronic and magnetic properties of infinite 1D chains of paddlewheel carboxylates M2(COOR)4 (M = Mo, W, Ru, Rh, Ir, Cu)

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    Type
    Article
    Authors
    Peskov, Maxim cc
    Miao, Xiaohe
    Heryadi, Dodi
    Eppinger, Jörg cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Biological & Organometallic Catalysis Laboratories
    Chemical Science Program
    Computational Physics and Materials Science (CPMS)
    Core Labs
    KAUST Catalysis Center (KCC)
    KAUST Supercomputing Laboratory (KSL)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2013-03-05
    Online Publication Date
    2013-03-05
    Print Publication Date
    2013-03-14
    Permanent link to this record
    http://hdl.handle.net/10754/562682
    
    Metadata
    Show full item record
    Abstract
    Dinuclear complexes of transition metals bridged by four carboxylate-groups are examples of stable atomic configurations serving as fundamental building blocks of catalysts and prototypical molecular electronic devices. The electronic structure and magnetic properties of many molecular tetracarboxylate complexes were meticulously studied; however, the properties of the one-dimensional (1D) polymeric chain of associated tetracarboxylates have so far evaded much attention. Using periodic density-functional theory calculations, we analyze the electronic structure of condensed tetracarboxylates Mo(II), W(II), Ru(II), Rh(II), Ir(II), and Cu(II). The relationship between crystal structure of the polymerized tetracarboxylates and the electronic properties of the metal-metal bond in the M24+ core is studied. The electronic effects emanating from the association of dinuclear transition metal tetracarboxylates are important for designing molecular electronic devices. In this study, its influence on both direct and indirect metal-metal interactions, and the electronic structure, in particular transport properties, is discussed. © 2013 American Chemical Society.
    Citation
    Peskov, M. V., Miao, X.-H., Heryadi, D., Eppinger, J., & Schwingenschlögl, U. (2013). Electronic and Magnetic Properties of Infinite 1D Chains of Paddlewheel Carboxylates M2(COOR)4 (M = Mo, W, Ru, Rh, Ir, Cu). The Journal of Physical Chemistry C, 117(10), 5462–5469. doi:10.1021/jp400172s
    Publisher
    American Chemical Society (ACS)
    Journal
    Journal of Physical Chemistry C
    DOI
    10.1021/jp400172s
    ae974a485f413a2113503eed53cd6c53
    10.1021/jp400172s
    Scopus Count
    Collections
    Articles; KAUST Supercomputing Laboratory (KSL); Physical Science and Engineering (PSE) Division; Chemical Science Program; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS); KAUST Catalysis Center (KCC)

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