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.
Original language | English (US) |
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Pages (from-to) | 10891 |
Journal | Physical Chemistry Chemical Physics |
Volume | 16 |
Issue number | 22 |
DOIs | |
State | Published - 2014 |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry