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Dielectric Relaxation Processes, Electronic Structure and Band Gap Engineering of MFU-4-type Metal-Organic Frameworks: Towards a Rational Design of Semiconducting Microporous Materials

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Dielectric Relaxation Processes, Electronic Structure and Band Gap Engineering of MFU-4-type Metal-Organic Frameworks: Towards a Rational Design of Semiconducting Microporous Materials

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dc.contributor.author Sippel, P. es_ES
dc.contributor.author Denysenko, D. es_ES
dc.contributor.author Loidl, A. es_ES
dc.contributor.author Lunkenheimer, P. es_ES
dc.contributor.author Sastre Navarro, German Ignacio es_ES
dc.contributor.author Volkmer, Dirk es_ES
dc.date.accessioned 2016-07-27T06:57:57Z
dc.date.available 2016-07-27T06:57:57Z
dc.date.issued 2014-07-02
dc.identifier.issn 1616-301X
dc.identifier.uri http://hdl.handle.net/10251/68255
dc.description.abstract The electronic structures and band gaps of MFU-4-type metal-organic frameworks can be systematically engineered leading to a family of isostructural microporous solids. Electrical properties of the microcrystalline samples are investigated by temperature-dependent broad-band dielectric and optical spectroscopy, which are corroborated by full band structure calculations performed for framework and cluster model compounds at multiple levels of density functional theory. The combined results glean a detailed picture of relative shifts and dispersion of molecular orbitals when going from zero-dimensional clusters to three-dimensional periodic solids, thus allowing to develop guidelines for tailoring the electronic properties of this class of semiconducting microporous solids via a versatile building block approach. Thus, engineering of the band gap in MFU-4 type compounds can be achieved by adjusting the degree of conjugation of the organic ligand or by choosing an appropriate metal whose partially occupied d-orbitals generate bands below the LUMO energy of the ligand which, for example, is accomplished by octahedral Co(II) ions in Co-MFU-4. es_ES
dc.description.sponsorship Financial Support by the DFG (Priority Program SPP 1362 "Porous Metal-organic Frameworks") is gratefully acknowledged. This work was partly supported by the BMBF via ENREKON. Sastre thanks the Spanish government for the provision of the programme Severo Ochoa (project SEV 2012-0267), and SGAI-CSIC for computing time. en_EN
dc.language Inglés es_ES
dc.publisher Wiley es_ES
dc.relation DFG SPP 1362 es_ES
dc.relation BMBF via ENREKON es_ES
dc.relation Spanish government SEV 2012-0267 es_ES
dc.relation.ispartof Advanced Functional Materials es_ES
dc.rights Reserva de todos los derechos es_ES
dc.title Dielectric Relaxation Processes, Electronic Structure and Band Gap Engineering of MFU-4-type Metal-Organic Frameworks: Towards a Rational Design of Semiconducting Microporous Materials es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1002/adfm.201400083
dc.rights.accessRights Cerrado es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química es_ES
dc.description.bibliographicCitation Sippel, P.; Denysenko, D.; Loidl, A.; Lunkenheimer, P.; Sastre Navarro, GI.; Volkmer, D. (2014). Dielectric Relaxation Processes, Electronic Structure and Band Gap Engineering of MFU-4-type Metal-Organic Frameworks: Towards a Rational Design of Semiconducting Microporous Materials. Advanced Functional Materials. 24(25):3885-3896. doi:10.1002/adfm.201400083 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1002/adfm.201400083 es_ES
dc.description.upvformatpinicio 3885 es_ES
dc.description.upvformatpfin 3896 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 24 es_ES
dc.description.issue 25 es_ES
dc.relation.senia 278056 es_ES


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