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dc.contributor.authorPeskov, Maxim
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T11:37:56Z
dc.date.available2015-08-03T11:37:56Z
dc.date.issued2014
dc.identifier.issn14639076
dc.identifier.pmid24763397
dc.identifier.doi10.1039/c4cp00836g
dc.identifier.urihttp://hdl.handle.net/10754/563196
dc.description.abstractOpen-framework germanates are a group of germanium oxides with a well-defined porous structure, suitable for ion-exchange and gas adsorption applications. Recently, Ni incorporation into the porous structure by establishing Ge-O-Ni bonds with the molecular complexes [Ni(H 2N(CH2)2NH2)2] was realized. We investigate the optical and electronic features of these systems (SUT-1 and SUT-2) from first principles. To describe the photophysical behavior, we analyze the bonding between the Ni and nearest-neighboring atoms and simulate the absorption spectra. Because of their optical characteristics, germania-based nanomaterials are expected to be essential components of future optical and electronic devices. We discuss to what extent molecular transition-metal complexes embedded into porous germanium oxide can modify the optical response to potentially expand the area of applications. This journal is © the Partner Organisations 2014.
dc.publisherRoyal Society of Chemistry (RSC)
dc.titlePhotophysical properties of open-framework germanates templated by nickel complexes
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentMaterials Science and Engineering Program
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.identifier.journalPhysical Chemistry Chemical Physics
kaust.personPeskov, Maxim
kaust.personSchwingenschlögl, Udo


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