Molecular dynamics study of plasmon-mediated chemical transformations
Xiaoyan Wu, Tammo van der Heide, Shi‐Zheng Wen, Thomas Frauenheim, Sergei Tretiak, ChiYung Yam, Yu Zhang
Abstract
and CO. Meanwhile, the C-O stretching mode is activated due to non-adiabatic couplings. The efficiency of plasmon-mediated transformations (∼40%) is obtained based on the ensemble average of these quantities. Our simulations provide important dynamical and atomistic insights into plasmon-mediated chemical transformations from the perspective of non-adiabatic simulations.
Topics & Concepts
PlasmonChemical physicsAdiabatic processChemistryElectron transferExcitationCoupling (piping)Surface plasmonPhotoelectric effectExcited stateMolecular physicsMaterials scienceAtomic physicsPhotochemistryOptoelectronicsPhysicsMetallurgyQuantum mechanicsThermodynamicsGold and Silver Nanoparticles Synthesis and ApplicationsCatalytic Processes in Materials ScienceNanocluster Synthesis and Applications