XC and HFD-B potential energy curves for Xe-Xe and related physical properties

Dham, Ashok K.; Meath, William J.; Allnatt, A. R.; Aziz, Ronald A.; Slaman, M.J.

doi:10.1016/0301-0104(90)89079-6

Cited by 136 publications

(100 citation statements)

References 79 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…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. For the Xe/ Pt͑111͒ the absence of any significant dispersion of in-plane vibrations in the dilated commensurate Xe monolayer prevented unambiguous assignments of the measured dispersion curves.…”

Section: Introductionsupporting

confidence: 68%

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

et al. 2005

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionsupporting

confidence: 68%

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

et al. 2005

View full text Add to dashboard Cite

show abstract

“…Considering that these structures have been observed in experiments for I-Pt͑111͒ and Xe-Pd͑111͒, we could use the data about magnitudes of adsorbate-substrate and adsorbate-adsorbate interactions to estimate the necessary conditions for the theory in this paper to be valid. The HFD-B2 model 32 augmented by McLachlan dispersion 37 has been frequently used for the description of lateral interactions of the rare-gas monolayers on metal surfaces. 31 The magnitude of lateral interactions for the XePd͑111͒ system should be similar to Xe-Pt͑111͒.…”

Section: Hexagonal Monolayers and Rigid Approximationmentioning

confidence: 99%

“…Xe-Pt͑111͒ and Xe-Pd͑111͒ are chosen as examples of rare-gas adsorption on metal surfaces, for which analytic expressions for adsorbate-adsorbate interactions are well known. 31,32 In order to see if the usual one-term Fourier expansion with V G 0 coefficient is a good approximation to the adsorbate-substrate interaction in these systems, the ͑E atop − E bridge ͒ / ͑E atop − E fcc ͒ ratio is used. This ratio for a one-term expansion should be around 0.89.…”

Section: Hexagonal Monolayers and Rigid Approximationmentioning

confidence: 99%

Analytic theory of hexagonal monolayer interacting with hexagonal substrate

Tkatchenko

2006

Phys. Rev. B

View full text Add to dashboard Cite

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.

show abstract

“…The normal modes of the monolayer solid are evaluated using the HFD-B2 Xe-Xe potential 32 supplemented by the McLachlan substratemediated dispersion energy. Some of the calculated phonon energies are listed in Table II.…”

Section: F Interactions and Scattering Conditionsmentioning

confidence: 99%

Enhanced creation of dispersive monolayer phonons in Xe∕Pt(111) by inelastic helium atom scattering at low energies

Hansen

Bruch

2007

The Journal of Chemical Physics

View full text Add to dashboard Cite

Conditions likely to lead to enhanced inelastic atomic scattering that creates shear horizontal ͑SH͒ and longitudinal acoustic ͑LA͒ monolayer phonons are identified, specifically examining the inelastic scattering of 4 He atoms by a monolayer solid of Xe/ Pt͑111͒ at incident energies of 2 -25 meV. There is strong inelastic scattering for both dispersive phonon branches ͑SH and LA͒ of the monolayer at incident energies below 8 meV. Several improvements enable more complete wave packet calculations of the inelastic scattering than in previous work. Long propagation times are made feasible by adding an absorbing potential at large distance. The times now extend to beyond 100 ps and enable a clarification of processes involving transient trapping of the He atoms. The wave packet is made more monochromatic by significantly increasing the spatial width of the initial Gaussian shape. The narrower energy distribution in the incident beam then enables a demonstration of strong energy dependence of the scattering over a scale of less than 0.3 meV.

show abstract

XC and HFD-B potential energy curves for Xe-Xe and related physical properties

Cited by 136 publications

References 79 publications

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

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

Analytic theory of hexagonal monolayer interacting with hexagonal substrate

Enhanced creation of dispersive monolayer phonons in Xe∕Pt(111) by inelastic helium atom scattering at low energies

Contact Info

Product

Resources

About