Atomic and electronic structure of gold clusters: understanding flakes, cages and superatoms from simple concepts

Abstract

Atomic structure and electronic structure are intimately interrelated properties of nanoclusters and nanoparticles, defining their stability, electronic, optical and chemical properties, in other words, their usability as potential components for nanoscale devices. This tutorial review attempts to describe the development in understanding the structures of bare and ligand-protected gold clusters over the past decade, based on selected density-functional-theory calculations. This review should be of interest both to newcomers in the field and to an interdisciplinary community of researchers working in synthesis, characterization and utilization of ligand-protected gold clusters.

Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics

“…In particular the chemistry of small gold particles has attracted much attention and its theoretical properties have been extensively reviewed [4][5][6][7]. Such interest originates from several reasons: the special catalytic activity of small clusters as compared to larger ones [8][9][10], possible application in the building of nanoscale devices [11][12][13], the special properties as semiconductors [14,15], biosensors [16], electrodes [17] and their optical properties [16,18,19].…”

Determining the size-dependent structure of ligand-free gold-cluster ions

“…These ligand-stabilized species were shown to have interesting potential applications in nanoscience (Chen et al 1998). At the same time, quantum chemistry was making great strides towards accurately describing the ground states of both bare and ligand-stabilized clusters (Pyykkö 2004(Pyykkö , 2005(Pyykkö , 2008Häkkinen 2008). Consequently, the time appeared ripe for us to attempt more detailed structural probes of the bare goldcluster reference states.…”

Clusters of Monoisotopic Elements for Calibration in (TOF) Mass Spectrometry

“…Moreover, AuNPs can enhance ionization in various techniques, such as surface-assisted laser desorption ionization (SALDI), nanoparticle-assisted laser desorption ionization (NALDI), and gold nanoparticle-assisted laser desorption ionization (GALDI) [20][21][22]. The structure and properties of gold and phosphorus clusters are well known [23][24][25][26].…”