Photophysical properties of open-framework germanates templated by nickel complexes
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/563196
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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.
CitationPeskov, M. V., & Schwingenschlögl, U. (2014). Photophysical properties of open-framework germanates templated by nickel complexes. Physical Chemistry Chemical Physics, 16(22), 10891. doi:10.1039/c4cp00836g
PublisherRoyal Society of Chemistry (RSC)
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