Investigating the character of excited states in TiO<sub>2</sub>nanoparticles from topological descriptors: implications for photocatalysis
Rosendo Valero, Ángel Morales‐García, Francesc Illas
Abstract
Excited state topological descriptors based on the attachment/detachment one-electron charge density are used to investigate the centroids of photoactive TiO<sub>2</sub>nanoclusters and nanoparticles.
Topics & Concepts
PhotocatalysisExcited stateCharacter (mathematics)NanoparticleTopology (electrical circuits)Materials scienceNanotechnologyChemical physicsChemistryPhysicsCatalysisAtomic physicsOrganic chemistryMathematicsCombinatoricsGeometryMachine Learning in Materials ScienceQuantum Dots Synthesis And PropertiesAdvanced Photocatalysis Techniques