Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors
Bao J, Gundlach L, Yu Z, Benedict J, Snoeberger R, Batista V, Coppens P, Piotrowiak P. Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors. The Journal Of Physical Chemistry C 2016, 120: 20006-20015. DOI: 10.1021/acs.jpcc.6b06042.Peer-Reviewed Original ResearchPolyoxotitanate clustersQuantum dynamics simulationsIntramolecular vibrational relaxationHole hoppingUltrafast spectroscopyPolaronic excitonsWavepacket propagationInjected electronsPolaronic statesVibrational relaxationCharge transfer bandCharge-separated stateHot holesConduction bandMolecular orbitalsElectronsDepolarization measurementsCatechol ligandInorganic coreCatechol siteCatechol moietyHoppingHolesElectron donorTiO2 coreAb initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation
Maurer R, Askerka M, Batista V, Tully J. Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation. Physical Review B 2016, 94: 115432. DOI: 10.1103/physrevb.94.115432.Peer-Reviewed Original ResearchMetal surfaceElectronic frictionElectron-hole pair excitationsVibrational relaxationDensity functional theoryMolecular adsorbatesNonadiabatic coupling matrix elementsCoupling matrix elementsVibrational relaxation rateFunctional theoryAtomic orbital basis setsBasis setKohn-Sham density functional theoryEnergy transferAdsorbatesDiatomic moleculesPair excitationsMoleculesRelaxation rateTensorial propertiesSurfaceExperimental findingsChemistryFriction tensorCO