TY - JOUR
T1 - Photophysical properties of open-framework germanates templated by nickel complexes
AU - Peskov, Maxim
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2014
Y1 - 2014
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/563196
UR - http://xlink.rsc.org/?DOI=c4cp00836g
UR - http://www.scopus.com/inward/record.url?scp=84900795515&partnerID=8YFLogxK
U2 - 10.1039/c4cp00836g
DO - 10.1039/c4cp00836g
M3 - Article
C2 - 24763397
SN - 1463-9076
VL - 16
SP - 10891
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 22
ER -