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RESEARCH PRODUCT
Evidence of superatom electronic shells in ligand-stabilized aluminum clusters
Robert L. WhettenRobert L. WhettenOlga Lopez-acevedoHannu HäkkinenHenrik GrönbeckP. Andre Claybornesubject
DopantChemistryLigandSuperatomGeneral Physics and AstronomyQuantitative Biology::Cell BehaviorQuantitative Biology::Subcellular ProcessesMetalChemical physicsvisual_artAtomPhysics::Atomic and Molecular Clustersvisual_art.visual_art_mediumDensity of statesDensity functional theoryMolecular orbitalPhysical and Theoretical ChemistryAtomic physicsdescription
Ligand-stabilized aluminum clusters are investigated by density functional theory calculations. Analysis of Kohn-Sham molecular orbitals and projected density of states uncovers an electronic shell structure that adheres to the superatom complex model for ligand-stabilized aluminum clusters. In this current study, we explain how the superatom complex electron-counting rule is influenced by the electron-withdrawing ligand and a dopant atom in the metallic core. The results may guide the prediction of new stable ligand-stabilized (superatom) complexes, regardless of core and electron-withdrawing ligand composition.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-09-15 | The Journal of Chemical Physics |