New insights into the structural evolution of TiO₂–Ti₃O₅–Ti₂O₃–TiO–Ti_xO_yC_z–TiC systems at the nanoscale during the reduction process

Abstract

Titanium-based materials have been considered promising materials for many years. The structures and properties of the TixOy and TiC at nanoscale is important to study the formation mechanism of their...

Oxygen Deficiencies in Titanium Oxide Clusters as Models for Bulk Defects

“…Instead of octahedral metal centers, the Ti atoms in subnanometer titanium oxide clusters are typically tetracoordinated, and the O atoms serve as either terminal or bridging atoms. The minimum energy Ti n O 2 n structures are in agreement with previously reported structures using numerous computational methods. ,,,,− Each Ti n O 2 n cluster contains two dangling O atoms. They are closed shell species, where all of the Ti-d electrons are transferred to the O atoms and therefore serve as models for the electronic structure of defect-free bulk titania.…”

“…Far less work has been performed on the suboxide clusters, with only a few calculations previously reported. , The initial choices for the atomic coordinates for the geometrical optimization of the suboxide clusters were considered and obtained from previously published studies but optimized using the functional and basis set described in the Methods section. For instances where multiple cluster geometries were examined, we report the lowest energy geometry.…”

Effect of oxidation on excited state dynamics of neutral TinO2n−x (n < 10, x < 4) clusters

“…Here, each O atom changes the oxidation state of the Ti atoms linearly, from a formal oxidation state of +3 (Ti2O3) and +2 (Ti2O2) which decreases the lifetime by 15% and 26% from the stoichiometric cluster, respectively. Geometries of Ti2O4-x (x < 4) clusters are well established 31,45 (Fig. 4).…”

“…Here, each O atom changes the oxidation state of the Ti atoms linearly, from a formal oxidation state of +3 (Ti2O3) and +2 (Ti2O2) which decreases the lifetime by 15% and 26% from the stoichiometric cluster, respectively. Geometries of Ti2O4-x (x < 4) clusters are well established31,45 (Fig.4). Ti2O4 is the least rigid cluster (containing two terminal O) and therefore should be the easiest to traverse a conical intersection since internal…”