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

Handle URI:
http://hdl.handle.net/10754/562682
Title:
Electronic and magnetic properties of infinite 1D chains of paddlewheel carboxylates M2(COOR)4 (M = Mo, W, Ru, Rh, Ir, Cu)
Authors:
Peskov, Maxim ( 0000-0002-9906-4308 ) ; Miao, Xiaohe; Heryadi, Dodi; Eppinger, Jorg ( 0000-0001-7886-7059 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC); KAUST Supercomputing Laboratory (KSL); Chemical Science Program; Materials Science and Engineering Program; Core Labs; Biological & Organometallic Catalysis Laboratories; Computational Physics and Materials Science (CPMS)
Publisher:
American Chemical Society
Journal:
Journal of Physical Chemistry C
Issue Date:
14-Mar-2013
DOI:
10.1021/jp400172s
Type:
Article
ISSN:
19327447
Appears in Collections:
Articles; KAUST Supercomputing Laboratory (KSL); Physical Sciences and Engineering (PSE) Division; Chemical Science Program; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS); KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorPeskov, Maximen
dc.contributor.authorMiao, Xiaoheen
dc.contributor.authorHeryadi, Dodien
dc.contributor.authorEppinger, Jorgen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T11:01:16Zen
dc.date.available2015-08-03T11:01:16Zen
dc.date.issued2013-03-14en
dc.identifier.issn19327447en
dc.identifier.doi10.1021/jp400172sen
dc.identifier.urihttp://hdl.handle.net/10754/562682en
dc.description.abstractDinuclear 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.en
dc.publisherAmerican Chemical Societyen
dc.titleElectronic and magnetic properties of infinite 1D chains of paddlewheel carboxylates M2(COOR)4 (M = Mo, W, Ru, Rh, Ir, Cu)en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentKAUST Supercomputing Laboratory (KSL)en
dc.contributor.departmentChemical Science Programen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentCore Labsen
dc.contributor.departmentBiological & Organometallic Catalysis Laboratoriesen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Physical Chemistry Cen
dc.contributor.institutionCenter for Research Computing, University of Notre Dame, Notre Dame, IN 46556, United Statesen
kaust.authorPeskov, Maximen
kaust.authorMiao, Xiaoheen
kaust.authorHeryadi, Dodien
kaust.authorEppinger, Jorgen
kaust.authorSchwingenschlögl, Udoen
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