6533b827fe1ef96bd12864c2
RESEARCH PRODUCT
55-Atom clusters of silver and gold: Symmetry breaking by relativistic effects
Hannu HäkkinenMichael MoselerMichael Moselersubject
General Computer ScienceChemistryIcosahedral symmetryAb initioElectron shellGeneral Physics and AstronomyGeneral ChemistryComputational MathematicsMechanics of MaterialsAb initio quantum chemistry methodsPhysics::Atomic and Molecular ClustersCluster (physics)General Materials ScienceDensity functional theoryAtomic physicsRelativistic quantum chemistryGround statedescription
Abstract Anionic 55-atom clusters of gold and silver are studied using density functional theory, scalar relativistic ab initio pseudopotentials and self-consistent generalized gradient corrections. An almost perfect icosahedron is found to be the clear ground state of Ag 55 - , and its electronic density of states agrees almost perfectly with recently measured high-resolution photoelectron spectra, up to the magnitude of the splitting of the highest free-electron shells by the Ih crystal field. A comparison between theory and a recent experiment allows one to assign icosahedral-based structures also for the Ag 57 - cluster. On the other hand, the Au 55 - cluster has several close-lying low-symmetry isomers with a washed-out electron shell structure. This qualitative difference between silver and gold clusters is related to the strong relativistic bonding effects in gold.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-03-01 | Computational Materials Science |