Comparison of the bonding in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">Au</mml:mi><mml:mn>8</mml:mn></mml:msub></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">Cu</mml:mi><mml:mn>8</mml:mn></mml:msub></mml:math>: A density functional theory study

Grönbeck, Henrik; Broqvist, Peter

doi:10.1103/physrevb.71.073408

Cited by 64 publications

(46 citation statements)

References 36 publications

(45 reference statements)

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“…Especially, we want to point out that the model agrees with DFT in the description of the unusual stability of planar gold clusters [10,21,29,30]. This origin of the planarity was traced back to relativity [10,31], and indeed, if we relax e.g.…”

Section: Comparison Of Dftb and Dftmentioning

confidence: 66%

Density-functional based tight-binding study of small gold clusters

et al. 2006

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Section: Comparison Of Dftb and Dftmentioning

confidence: 66%

Density-functional based tight-binding study of small gold clusters

et al. 2006

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“…5 , where the open structure A is more stable than the compact structure B by 0.3 eV (see Fig. 4a, note that similar geometric motifs yield locally stable isomers also for neutral gas-phase gold octamers where open structures are favored due to relativistic bonding effects 22,23 ). Fig.…”

Section: Resultsmentioning

confidence: 99%

Optical absorption of magnesia-supported gold clusters and nanoscale catalysts: Effects due to the support, clusters, and adsorbants

Walter

Häkkinen

2005

Phys. Rev. B

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Polarization-resolved optical spectra of magnesia-supported gold clusters Au N /MgO (N=1,2,4,8), bound at a surface color center F s of the MgO(100) face, are calculated from the time-dependent density functional theory. The optical lines for N =1,2 are dominated by transitions that involve strong hybridization between gold and F s states whereas for N =4,8 intracluster transitions dominate. The theoretical optical spectra are sensitive to cluster structure and adsorbants (here CO and O 2 molecules on Au 8 /F s @MgO) which suggests polarization-resolved optical spectroscopy as a powerful tool to investigate structures and functions of chemically active, supported clusters.

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“…The loss of kinetic energy in planar gold clusters with respect to their 3D isomers was attributed to electron delocalization 31 , but is not easy to reconcile that delocalization with the simultaneous confinement in two dimensions. On the other hand, the xc energy becomes less negative for planar configurations, which is also not clearly related to delocalization and confinement in 2D gold clusters.…”

Section: A Planarity and D-electron Delocalization In Aunmentioning

confidence: 99%

Planar and cagelike structures of gold clusters: Density-functional pseudopotential calculations

2006

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We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation (xc) functional we use both the generalized gradient (GGA) and the local density (LDA) approximations. We find that planar Aun structures, with up to n = 11, have lower energy than the three-dimensional isomers only with scalar-relativistic pseudopotentials and the GGA. In all other calculations, with more than 6 or 7 noble metal atoms, we obtain three dimensional structures. However, as a general trend we find that planar structures are more favorable with GGA than with LDA. In the total energy balance, kinetic energy favors planar and cage structures, while xc-energy favors 3D structures. As a second step, we construct cluster structures having only surface atoms with O h , T d , and I h symmetry. Then, assuming one valence electron per atom, we select those with 2(l + 1) 2 electrons (with l integer), which correspond to the filling of a spherical electronic shell formed by node-less one electron wave functions. Using scalar relativistic GGA molecular dynamics at T = 600K, we show that the cage-like structures of neutral Au32, Au50, and Au162 are meta-stable. Finally, we calculate the static polarizability of the two lowest energy isomers of Aun clusters as a means to discriminate isomers with planar (or cagelike) geometry from those with compact structures. We also fit our data to a semi-empirical relation for the size dependent polarizability which involves the effective valence and the kinetic energy components for the homogeneous and inhomogeneous electron density. Analyzing that fit, we find that the dipole polarizability of gold clusters with planar and cage-like structures corresponds to the linear response of 1.56 delocalized valence electrons, suggesting a strong screening of the valence interactions due to the d-electrons.

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Comparison of the bonding inAu8andCu8: A density functional theory study

Cited by 64 publications

References 36 publications

Density-functional based tight-binding study of small gold clusters

Density-functional based tight-binding study of small gold clusters

Optical absorption of magnesia-supported gold clusters and nanoscale catalysts: Effects due to the support, clusters, and adsorbants

Planar and cagelike structures of gold clusters: Density-functional pseudopotential calculations

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