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(H2N(CH2)(2)NH2)(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.