Photophysical properties of open-framework germanates templated by nickel complexes
dc.contributor.author | Peskov, Maxim | |
dc.contributor.author | Schwingenschlögl, Udo | |
dc.date.accessioned | 2015-08-03T11:37:56Z | |
dc.date.available | 2015-08-03T11:37:56Z | |
dc.date.issued | 2014 | |
dc.identifier.issn | 14639076 | |
dc.identifier.pmid | 24763397 | |
dc.identifier.doi | 10.1039/c4cp00836g | |
dc.identifier.uri | http://hdl.handle.net/10754/563196 | |
dc.description.abstract | Open-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.publisher | Royal Society of Chemistry (RSC) | |
dc.title | Photophysical properties of open-framework germanates templated by nickel complexes | |
dc.type | Article | |
dc.contributor.department | Computational Physics and Materials Science (CPMS) | |
dc.contributor.department | Material Science and Engineering Program | |
dc.contributor.department | Physical Science and Engineering (PSE) Division | |
dc.identifier.journal | Physical Chemistry Chemical Physics | |
kaust.person | Peskov, Maxim | |
kaust.person | Schwingenschlögl, Udo |
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