Theoretical chemistry of gold. III

Pyykkö, Pekka

doi:10.1039/b708613j

Cited by 645 publications

(523 citation statements)

References 519 publications

(294 reference statements)

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“…46 On the other hand, theoretical predictions for Ar binding on gold or copper clusters are scarce since the weak interactions due to dispersion forces are poorly described by DFT methods. 47 Therefore, experimentally obtained binding energies are indispensable.…”

Section: Experimental Argon Binding Energiesmentioning

confidence: 99%

Copper doping of small gold cluster cations: Influence on geometric and electronic structure

Lang

Claes

Cuong

et al. 2011

The Journal of Chemical Physics

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Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance J. Chem. Phys. 135, 184111 (2011) Stability analysis of multiple nonequilibrium fixed points in self-consistent electron transport calculations J. Chem. Phys. 135, 174111 (2011) Communication: Orbital instabilities and triplet states from time-dependent density functional theory and longrange corrected functionals J. Chem. Phys. 135, 151103 (2011) All-electron time-dependent density functional theory with finite elements: Time-propagation approach J. Chem. Phys. 135, 154104 (2011) Additional information on J. Chem. Phys. The effect of Cu doping on the properties of small gold cluster cations is investigated in a joint experimental and theoretical study. Temperature-dependent Ar tagging of the clusters serves as a structural probe and indicates no significant alteration of the geometry of Au n + (n = 1-16) upon Cu doping. Experimental cluster-argon bond dissociation energies are derived as a function of cluster size from equilibrium mass spectra and are in the 0.10-0.25 eV range. Near-UV and visible light photodissociation spectroscopy is employed in conjunction with time-dependent density functional theory calculations to study the electronic absorption spectra of Au 4-m Cu m + (m = 0, 1, 2) and their Ar complexes in the 2.00−3.30 eV range and to assign their fragmentation pathways. The tetramers Au 4 + , Au 4 + · Ar, Au 3 Cu + , and Au 3 Cu + · Ar exhibit distinct optical absorption features revealing a pronounced shift of electronic excitations to larger photon energies upon substitution of Au by Cu atoms. The calculated electronic excitation spectra and an analysis of the character of the optical transitions provide detailed insight into the composition-dependent evolution of the electronic structure of the clusters.

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Section: Experimental Argon Binding Energiesmentioning

confidence: 99%

Copper doping of small gold cluster cations: Influence on geometric and electronic structure

Lang

Claes

Cuong

et al. 2011

The Journal of Chemical Physics

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“…Extensive surveys of the previous quantum chemical literature for gold clusters and related systems can be found in reviews by Pyykkö (2004Pyykkö ( , 2005Pyykkö ( , 2008. All quantum chemical calculations carried out for the gold-cluster ions of interest here were performed with the TURBOMOLE program package (Ahlrichs et al 1989) using the DFT level of theory with the resolution of identity RI-J (Eichkorn et al 1995(Eichkorn et al , 1997.…”

Section: (C) Model Structures From Theory For Comparison To Experimentsmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

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

Schooss

Weis

Hampe

et al. 2010

Phil. Trans. R. Soc. A.

112

108

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Ligand-free metal clusters can be prepared over a wide size range, but only in comparatively small amounts. Determining their size-dependent properties has therefore required the development of experimental methods that allow characterization of sample sizes comprising only a few thousand mass-selected particles under well-defined collisionfree conditions. In this review, we describe the application of these methods to the geometric structural determination of Au + n and Au − n with n = 3-20. Geometries were assigned by comparing experimental data, primarily from ion-mobility spectrometry and trapped ion electron diffraction, to structural models from quantum chemical calculations.

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“…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].…”

Section: Introductionmentioning

confidence: 99%