Electronic and Optical Properties of Small Metal Fluoride Clusters
Giancarlo Cappellini, Andrea Bosin, G. Serra, J. Furthmüller, F. Bechstedt, Silvana Botti
Abstract
clusters have distinguished ground-state and excited-state properties with respect to the other fluoride molecules. Sizeable reductions of the optical onset energies and a consistent increase of excitonic effects are observed for all clusters under study with respect to the corresponding bulk systems. Possible consequences of the present results are discussed with respect to applied and fundamental research.
Topics & Concepts
Time-dependent density functional theoryGround stateExcited stateBinding energyIonization energyDensity functional theoryAtomic physicsAtom (system on chip)ElectronegativityIonizationChemistryExcitonMetalAbsorption spectroscopyElectronic structureMoleculeMolecular physicsComputational chemistryIonPhysicsCondensed matter physicsEmbedded systemOrganic chemistryComputer scienceQuantum mechanicsInorganic Fluorides and Related CompoundsInorganic Chemistry and MaterialsAdvanced Chemical Physics Studies