Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge

• Dick Hartmann Douma,
• Lodvert Tchibota Poaty,
• Alessio Lamperti,
• Stéphane Kenmoe,
• Abdulrafiu Tunde Raji,
• Alberto Debernardi and
• Bernard M’Passi-Mabiala

Beilstein J. Nanotechnol. 2022, 13, 975–985, doi:10.3762/bjnano.13.85

• , the covalency of the metal–ligand bonds, and the change in the metal oxidation state. The latter may lead to distinct changes in the spectral shape and incident energy [30][31]. For high-spin transition metals, for instance, it has been established that the L2,3-edge spectrum shifts to higher energies

Synthesis and characterization of quaternary La(Sr)S–TaS₂ misfit-layered nanotubes

• Marco Serra,
• Erumpukuthickal Ashokkumar Anumol,
• Dalit Stolovas,
• Iddo Pinkas,
• Ernesto Joselevich,
• Reshef Tenne,
• Andrey Enyashin and
• Francis Leonard Deepak

Beilstein J. Nanotechnol. 2019, 10, 1112–1124, doi:10.3762/bjnano.10.111

• bond covalency can be also discussed using the crystal orbital overlap populations (COOPs) between atoms. For example, the La–S bonds within LaS part of the (Sr0.05La0.95S)1.11TaS2 misfit are characterized by COOPs in the order of 0.2 e−, while the COOPs for Sr–S bonds within the SrxLa1−xS lattice are

The interplay between spin densities and magnetic superexchange interactions: case studies of mono- and trinuclear bis(oxamato)-type complexes

• Azar Aliabadi,
• Bernd Büchner,
• Vladislav Kataev and
• Tobias Rüffer

Beilstein J. Nanotechnol. 2017, 8, 2245–2256, doi:10.3762/bjnano.8.224

• [50], and . The parameter α2 is a covalency parameter that describes the in-plane metal–ligand σ-bonding. The value of α2 represent the spin density on the Cu(II) ion (ρCu (total)) and was determined by using Equations 1 and 2, and experimentally obtained Cu HF coupling constants for the complexes

Quantum size effects in TiO₂ thin films grown by atomic layer deposition

• Massimo Tallarida,
• Chittaranjan Das and
• Dieter Schmeisser

Beilstein J. Nanotechnol. 2014, 5, 77–82, doi:10.3762/bjnano.5.7

• influenced by quantum size effects. The modified electronic properties may play an important role in charge carrier transport and separation, and increase the efficiency of energy conversion systems. Keywords: atomic layer deposition (ALD); charge transfer multiplet; covalency; energy conversion; quantum

• , we compare our XAS results with previous measurements in order to determine how the degree of covalency of the TiO2 thin films can be evaluated and observe that ALD films of TiO2 show quantum size effects, which influence their electronic properties. Results and Discussion Ti-L2,3 edge of TiO2 thin

• increase of Ti 4s/O 2p hybridization, and can be explained by the larger spatial extension of Ti 4s wave functions compared to Ti 3d [10]. These considerations attribute the spectral properties of the TiO2 thin films mostly to changes in covalency. Covalency in TiO2 thin films Covalency, i.e., the degree