Interaction of silver adatoms and dimers with graphite surfaces

Wang, Guan Ming; BelBruno, Joseph J.; Kenny, Steven D.; Smith, Roger

doi:10.1016/s0039-6028(03)00837-9

Cited by 42 publications

(46 citation statements)

References 28 publications

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“…23 The suitability of the PLATO formalism for graphite has been previously reported. 12 In that study, the surface contraction, defined as the decrease in the distance between the top and second layers, was found to be 0.12 Å, a value greater than experimental, 0.05 Å. This discrepancy between computational and experimental results was attributed to the known density functional theory difficulty with weak interactions, such as the interlayer attraction in graphite.…”

Section: Resultsmentioning

confidence: 81%

“…A single surface layer cannot differentiate between ␣ ͑carbon atom binding sites for which the surface atom has a carbon atom directly below it in the next layer͒ and ␤ ͑carbon atom binding sites for which the surface atom does not have a carbon atom directly below it in the next layer͒ sites on the surfaces. 18 In our related research with silver adatoms and dimers, 12 relaxation of the graphite surface was found to affect the preferential order of the binding sites. It was also noted that additional layers of graphite play a role in determining the favored binding site for a single silver atom.…”

Section: Introductionmentioning

confidence: 89%

“…Several approaches have been applied to cluster-surface systems: the 'cluster,' 6 supercell and model potential schemes. 7,12 Cluster techniques substitute an appropriate molecule for a portion of the surface. The cluster size must be sufficiently large so as to avoid ''edge effects'' caused by the coordinately unsaturated edge atoms.…”

Section: Introductionmentioning

confidence: 99%

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Gold adatoms and dimers on relaxed graphite surfaces

et al. 2004

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The interaction of deposited gold adatoms and dimers with multilayer relaxed graphite surfaces is investigated through a density functional approach with numerical orbitals and a relativistic core pseudopotential. The energy landscape for a gold adatom along ͓110͔ agrees with scanning tunneling microscopy observations including the preferred ␤ binding site for adatoms and the mobility difference between silver and gold adatoms. Deposited particles are shown to induce surface deformation and polarization. Static relaxation and dynamic simulations indicate that the energetically preferred binding orientation for a gold dimer is normal rather than parallel to the graphite surface. The dimer response to a simulated scanning tunneling microscopy tip is investigated by molecular dynamics simulations.

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Section: Resultsmentioning

confidence: 81%

Section: Introductionmentioning

confidence: 89%

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Gold adatoms and dimers on relaxed graphite surfaces

et al. 2004

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“…The somewhat reduced kinetic energy for the gold cluster pinning might arise from the larger binding energy of a gold adatom or dimer to graphite, which is calculated to be twice than for silver on graphite. 14,15 Since the metal-C interaction has an influence on the defect formation process and on the binding of peripheral cluster atoms to the surface, it seems reasonable that a shorter metal-C bond should correlate with a reduction in the kinetic energy needed for pinning.…”

Section: Resultsmentioning

confidence: 99%

Pinning of size-selected gold and nickel nanoclusters on graphite

2005

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Size-selected gold and nickel nanoclusters are of interest from an electronic, catalytic, and biological point of view. These applications require the deposition of the clusters on a surface, and a key challenge is to retain the cluster size. Here controlled energy impact is used to immobilize the size-selected clusters on the graphite surface at room temperature. The threshold energy for pinning of ionized Au N ͑N = 20-100͒ and Ni N ͑N = 10-300͒ clusters, over the impact energy range 350-2000 eV, is shown by scanning tunneling microscopy to scale with the cluster mass. This behavior is consistent with a previous study of silver clusters and demonstrates the more general applicability of the cluster pinning model.

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“…It has been used extensively to study atoms and molecules on surfaces including the study of a low coverage of cobalt on a silicon surface [40] and the adhesion of Ag and Au atoms and small Ag and Au clusters to graphite surfaces [41,42,43]. Plato was used in the first ab-initio studies of the bonding of C 60 molecules to the Si (100) surface that allowed for atomic relaxation [44,45].…”

Section: Applicationsmentioning

confidence: 99%

Plato: A localised orbital based density functional theory code

Kenny¹,

Horsfield²

2009

Computer Physics Communications

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The Plato package allows both orthogonal and non-orthogonal tight-binding as well as density functional theory (DFT) calculations to be performed within a single framework. The package also provides extensive tools for analysing the results of simulations as well as a number of tools for creating input files. The code is based upon the ideas first discussed in [1] with extensions to allow highquality DFT calculations to be performed. DFT calculations can utilise either the local density approximation or the generalised gradient approximation. Basis sets from minimal basis through to ones containing multiple radial functions per angular momenta and polarisation functions can be used. Illustrations of how the package has been employed are given along with instructions for its utilisation. Nature of problem: Density functional theory study of electronic structure and total energies of molecules, crystals and surfaces. PACSSolution method: Localised orbital based density functional theory.Restrictions: Tight-binding and density functional theory only, no exact exchange.Unusual features: Both atom centred and uniform meshes available. Can deal with arbitrary angular momenta for orbitals, whilst still retaining Slater-Koster tables for accuracy. Additional comments:Running time: Test cases will run in a few minutes, large calculations may run for several days.

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Interaction of silver adatoms and dimers with graphite surfaces

Cited by 42 publications

References 28 publications

Gold adatoms and dimers on relaxed graphite surfaces

Gold adatoms and dimers on relaxed graphite surfaces

Pinning of size-selected gold and nickel nanoclusters on graphite

Plato: A localised orbital based density functional theory code

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