Theoretical chemistry of gold. II

Pyykkö, Pekka

doi:10.1016/j.ica.2005.06.028

Cited by 404 publications

(305 citation statements)

References 207 publications

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“…19 Here we show that there are two energetically and structurally close isomers for each cluster. In particular, we find a dangling Au atom isomer for Au 7 − , which is always populated in the cluster beam but has not been recognized. The relative stability of this isomer is found to vary with Cu or Ag substitution.…”

Section: Introductionmentioning

confidence: 67%

“…In this article, we report a detailed study of the isomers of Au 7 − and Au 8 − using Ar and O 2 -tagging, O 2 -titration, and isoelectronic atom substitution by Cu and Ag. We show that even for these very small clusters their structural isomers have not been fully understood.…”

Section: Introductionmentioning

confidence: 99%

“…Using O 2 -titration, we are able to obtain isomer-specific photoelectron spectrum of Au 8 − . The global minima and the low-lying structures of Au 7 − , Au 8 − , and MAu n − ͑M=Ag,Cu; n =6,7͒ are obtained using basin-hopping searches [36][37][38][39] and their computed densities of states ͑DOS͒ are used to compare with the PES data.…”

Section: Introductionmentioning

confidence: 99%

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Isomer identification and resolution in small gold clusters

Huang

Pal

Wang

et al. 2010

The Journal of Chemical Physics

101

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A variety of experimental techniques are used to resolve energetically close isomers of Au 7 − and Au 8 − by combining photoelectron spectroscopy and ab initio calculations. Two structurally distinct isomers are confirmed to exist in the cluster beam for both clusters. Populations of the different isomers in the cluster beam are tuned using Ar-tagging, O 2 -titration, and isoelectronic atom substitution by Cu and Ag. A new isomer structure is found for Au 7 − , which consists of a triangular Au 6 unit with a dangling Au atom. Isomer-specific photoelectron spectra of Au 8 − are obtained from O 2 -titration experiment. The global minimum and low-lying structures of Au 7 − , Au 8 − , and MAu n − ͑n =6,7; M=Ag,Cu͒ are obtained through basin-hopping global minimum searches. The results demonstrate that the combination of well-designed photoelectron spectroscopy experiments ͑including Ar-tagging, O 2 -titration, and isoelectronic substitution͒ and ab initio calculation is not only powerful for obtaining the electronic and atomic structures of size-selected clusters, but also valuable in resolving structurally and energetically close isomers of nanoclusters.

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Section: Introductionmentioning

confidence: 67%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Isomer identification and resolution in small gold clusters

Huang

Pal

Wang

et al. 2010

The Journal of Chemical Physics

101

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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%

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%