Energy and structure of uniaxial incommensurate monolayer solids: Application to Xe/Pt(111)

Gottlieb, Joel M.

doi:10.1103/physrevb.42.5377

Cited by 48 publications

(26 citation statements)

References 15 publications

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“…[16][17][18][19] One aspect that seems to be similar in all of the previous models of rotational epitaxy of adsorbed monolayers is that the interaction of the adsorbed atom with the substrate is assumed to be weak or described by a single term of the Fourier expansion. Although such approximation has been shown to be valid for simple pairwise interactions between the adsorbate and substrate atoms, 20 and confirmed for systems such as rare-gases on graphite and Xe-Pt͑111͒, [21][22][23] in the case of more complex interactions, accurate description of the atom-surface potential requires higher-order Fourier terms. 24 The Fourier expansion technique allows us to describe the atom-surface interaction potential with prescribed accuracy.…”

Section: Introductionmentioning

confidence: 99%

Analytic theory of hexagonal monolayer interacting with hexagonal substrate

Tkatchenko

2006

Phys. Rev. B

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Analytic theory of the infinite rigid hexagonal monolayer interacting with hexagonal substrate is developed. The interaction potential is described by a Fourier series with up to six shells of the reciprocal cell vectors. It is rigorously shown that energy of minimum structures is directly related to their symmetry, assuming a decaying behavior of Fourier coefficients. Preliminary comparison with real systems of halogens and alkalis adsorbed on metal surfaces is encouraging and indicates that the adsorbate-substrate interaction is one of the main driving forces in the monolayer formation. The need of detailed ab initio calculations to obtain the Fourier coefficients for different complex adsorption systems is emphasized. Our results indicate the importance of accurate description of the adsorbate-substrate interactions for quantitative theory of monolayer epitaxy on well-ordered surfaces.

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Section: Introductionmentioning

confidence: 99%

Analytic theory of hexagonal monolayer interacting with hexagonal substrate

Tkatchenko

2006

Phys. Rev. B

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“…3 According to this recipe the highly coordinated lattice sites naturally emerge as preferred adsorption sites for the adatoms. However, recent experiments on the commensurate ͑ ͱ 3 ϫ ͱ 3͒R30°Xe monolayers adsorbed on Cu͑111͒ 4 and Pt͑111͒ 5 surfaces have contradicted this simple picture in two important aspects: ͑i͒ the adsorption sites for Xe atoms deduced from the measurements were on top of the Cu 6 and Pt 7,8 atoms instead in the highly coordinated threefold hollow sites, and ͑ii͒ the frequencies of inplane vibrations in monolayer Xe/ Cu͑111͒ 9-11 as measured by He atom scattering ͑HAS͒ turned out lower than could have been expected from the force constants calculated for unconstrained Xe adlayers by using accurate pairwise atomic gas phase potentials. 12 Similar observations were made also for Xe adsorption on Cu͑100͒ 10 and Cu͑110͒ 13 surfaces.…”

Section: Introductionmentioning

confidence: 99%

Role of van der Waals interactions in adsorption of Xe on Cu(111) and Pt(111)

et al. 2005

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We consider some recently developed schemes for treating van der Waals interactions within the density functional theory ͑DFT͒ on the widely discussed example of adsorption of Xe on Cu͑111͒ and Pt͑111͒ surfaces. Consistent with the overall weakness of the Xe surface and Xe-Xe interactions we assess the performance of the schemes that are appropriate to systems consisting of nearly isolated fragments in which the coefficients of the van der Waals expansion are deduced from DFT calculations. Such generalized DFT calculations of potential energy surfaces yield the structure of Xe adlayers in good agreement with experiments and retrieve the dilation of commensurate monolayer phase in which the intralayer Xe-Xe radial force constants are strongly reduced. This provides a first principles interpretation of the observed vibrational properties of adlayers, in general, and the much debated dispersion of in-plane polarized vibrations, in particular.

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“…Rare-gas adsorption on many close-packed metal surfaces, such as Ag(111), Al(111), Cu(111), Pd(111), Pt(111),.. have been extensively studied both experimentally [3][4][5][6] and theoretically [6][7][8][9][10][11][12][13][14][15]. Due to the non-directional character of the vdW interactions that should be dominant in physisorption processes, surface sites that maximize the coordination of the rare-gas adsorbate atom are expected to be the preferred ones, thus favoring the hollow adsorption site.…”

Section: Introductionmentioning

confidence: 99%

Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)

Silvestrelli¹,

Ambrosetti²

2016

J Low Temp Phys

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The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the case of the interaction of Xe with noble-metal surfaces, namely Ag(111), Au(111), and Cu(111).The study is also repeated by adopting the DFT/vdW-QHO-WF variant relying on the Quantum Harmonic Oscillator model which describes well many-body effects. Comparison of the computed equilibrium binding energies and distances, and the C 3 coefficients characterizing the adatomsurface van der Waals interactions, with available experimental and theoretical reference data shows that the methods perform well and elucidate the importance of properly including screening effects. The results are also compared with those obtained by other vdW-corrected DFT schemes, including PBE-D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal (PBE) Generalized Gradient Approximation (GGA) approaches.

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Energy and structure of uniaxial incommensurate monolayer solids: Application to Xe/Pt(111)

Cited by 48 publications

References 15 publications

Analytic theory of hexagonal monolayer interacting with hexagonal substrate

Analytic theory of hexagonal monolayer interacting with hexagonal substrate

Role of van der Waals interactions in adsorption of Xe on Cu(111) and Pt(111)

Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)

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