Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors
Abuabara S, Rego L, Batista V. Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors. Journal Of The American Chemical Society 2005, 127: 18234-18242. PMID: 16366577, DOI: 10.1021/ja055185u.Peer-Reviewed Original ResearchInterfacial electron transferRoom-temperature thermal fluctuationsElectron transferAb initio DFT molecular dynamics simulationsDFT molecular dynamics simulationsThermal fluctuationsTransient electronic excitationsInterfacial electron transfer dynamicsSemiconductor materialsElectron transfer dynamicsCharge separation mechanismElectron acceptor statesCarrier diffusionAdditional relaxation pathwayCharge diffusionMolecular dynamics simulationsAnatase crystalsDynamic propagationTiO2 semiconductorElectronic excitationNuclear fluctuationsNonadiabatic transitionsDelocalized statesRelaxation pathwaysSeparation mechanism