6533b7d6fe1ef96bd1265aca
RESEARCH PRODUCT
Ab Initio Simulation of Clusters: Relativistic Effects in Structure and Bonding of Noble Metal Nanoparticles
Hannu HäkkinenMichael MoselerBernd Von Issendorffsubject
Gold clusterPhotoemission spectroscopyIcosahedral symmetryChemistryPhysics::Atomic and Molecular ClustersCluster (physics)engineeringAb initioNoble metalengineering.materialRelativistic quantum chemistryMolecular physicsNanoclustersdescription
Resolving the atomic and electronic structures of nanoclusters represents an important preliminary for their controlled use in future nanotechnologies. Here we show through the comparison of density-functional calculations with high-resolution photoelectron spectroscopy that 1.4 nm nanoparticles of silver (negatively charged clusters of 53 to 58 atoms) are icosahedral-based structures displaying a perfect icosahedral-induced electronic shell structure for Ag 55 − and slightly perturbed shell structures for the neighboring cluster sizes. At variance, 55-atom gold clusters exhibit several isomeric structures of low symmetry, with a largely diminished electronic shell structure. This surprising qualitative difference is attributed to strong relativistic bonding effects in gold.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2005-01-01 |