6533b85bfe1ef96bd12bb62a
RESEARCH PRODUCT
Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations
Hannu HäkkinenLai-sheng WangLai-sheng WangJaakko AkolaXi LiXi LiM. ManninenUzi Landmansubject
Materials scienceAb initiochemistry.chemical_elementFOS: Physical sciencesMolecular physicsSpectral lineAb initio molecular dynamicsX-ray photoelectron spectroscopychemistryAluminiumCluster (physics)Physics::Atomic and Molecular ClustersPhysics - Atomic and Molecular ClustersAtomic physicsPhysics::Chemical PhysicsAtomic and Molecular Clusters (physics.atm-clus)Temperature coefficientdescription
Photoelectron (PES) spectra from aluminum cluster anions (from 12 to 15 atoms) at various temperature regimes, were studied using ab-initio molecular dynamics simulations and experimentally. The calculated PES spectra, obtained via shifting of the simulated electronic densities of states by the self-consistently determined values of the asymptotic exchange-correlation potential, agree well with the measured ones, allowing reliable structural assignments and theoretical estimation of the clusters' temperatures.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1999-09-29 |