Electronic and magnetic properties of infinite 1D chains of paddlewheel carboxylates M2(COOR)4 (M = Mo, W, Ru, Rh, Ir, Cu)
Type
ArticleKAUST Department
Biological & Organometallic Catalysis LaboratoriesChemical 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
2013-03-05Online Publication Date
2013-03-05Print Publication Date
2013-03-14Permanent link to this record
http://hdl.handle.net/10754/562682
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Show full item recordAbstract
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/jp400172sPublisher
American Chemical Society (ACS)Journal
Journal of Physical Chemistry Cae974a485f413a2113503eed53cd6c53
10.1021/jp400172s