Ethane adsorbed on MgO(100) single crystal surfaces: a high resolution LEED study

Sidoumou, M.; Angot, Thierry; Suzanne, J.

doi:10.1016/0039-6028(92)91461-j

Cited by 15 publications

(8 citation statements)

References 11 publications

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“…The diagonal configuration is the global minimum structure only when using Lenard‐Jones force fields, whereas it is only a local minimum with PBE + D2. When the surface atoms are kept frozen during the optimization, as we did for the 4 × 4 × 2 slab, the diagonal configuration directly converts into the straight configuration.…”

Section: Resultsmentioning

confidence: 99%

Accurate adsorption energies for small molecules on oxide surfaces: CH₄/MgO(001) and C₂H₆/MgO(001)

Boese

Sauer

2016

J Comput Chem

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A hybrid method is applied that combines second order Møller-Plesset perturbation theory (MP2) for cluster models with density functional theory for periodic (slab) models to obtain structures and energies for methane and ethane molecules adsorbed on the MgO(001) surface. Single point calculations are performed to estimate the effect of increasing the cluster size on the MP2 energies and to evaluate the difference between coupled cluster (CCSD(T)) and MP2 energies. The final estimates of the adsorption energies are 12.9 ± 1.3 and 18.9 ± 1.8 kJ/mol for CH4 and C2 H6 , respectively. © 2016 Wiley Periodicals, Inc.

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Section: Resultsmentioning

confidence: 99%

Accurate adsorption energies for small molecules on oxide surfaces: CH₄/MgO(001) and C₂H₆/MgO(001)

Boese

Sauer

2016

J Comput Chem

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“…Also, experimental studies of simple gases adsorbed on metals with predominantly exposed single crystal faces − ,− and on other crystalline solids, like MgO − and alkali halides, − have demonstrated that the symmetry of the adsorbing lattice is one of the most important factors determining the behavior of surface films.…”

Section: Introductionmentioning

confidence: 99%

Monte Carlo Study of Dense Monolayer and Bilayer Films on the (100) Plane of Face-Centered Cubic Crystals

Patrykiejew¹,

Sokołowski²,

Zientarski³

et al. 1999

Langmuir

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A Monte Carlo simulation method in the canonical and in the grand canonical ensembles is used to study the behavior and properties of dense monolayer and bilayer films formed on the (100) plane of model face-centered cubic crystals. Systems with different effects due to the periodicity of the gas−solid potential are considered, and the mechanism of melting in the first and the second adsorbed layer is discussed. It is demonstrated that the film structure is very sensitive to the gas−solid potential corrugation, as well as to the temperature and the surface coverage. In particular, it is shown that monolayer films formed on weakly corrugated surfaces exhibit the incommensurate (dense) phase at sufficiently low temperatures, and the two-dimensional liquid phase of lower density, when the temperature is higher than a certain transition temperature, which depends on the surface corrugation. In the case of intermediate corrugation, the incommensurate solid coexists with the registered (1 × 1) phase, while for highly corrugated surfaces only the registered monolayers are stable. It is also shown that the melting temperature for the first layer is very sensitive to the surface corrugation, while in the second layer we do not observe such strong effects.

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“…There are seven or eight discernible diffraction peaks (Table ) that are not observable in Figure b, the most prominent of which are located at 1.48 ± 0.04 Å -1 and 1.67 ± 0.01 Å -1 . While some evidence of these two prominent features can be found in earlier data reported by Coulomb and Suzanne and their co-workers, − the statistical quality of this earlier data makes it difficult to identify any other features with certainty. The lower intensity peaks observed in the current study were not resolvable previously.…”

Section: Resultsmentioning

confidence: 76%

“…Several years ago, Trabelsi and Coulomb (hereafter known as TC) published a thermodynamic study of ethane adsorbed on MgO that included a set of isotherm measurements and a comparison of thermodynamic quantities that they derived with ethane adsorption data on other surfaces (graphite and sodium chloride) . Suzanne et al have performed an ultra high vacuum (UHV)-based structural study of monolayer, solid ethane films on MgO using low-energy electron diffraction (LEED). , In agreement with neutron diffraction data, they suggested that two, coverage-dependent solid phases, S1 and S2, form. The low-density phase (S1) is believed to adopt a structure with an oblique unit cell and a noticeable amount of positional and orientational disorder (presumably introduced by the square symmetry of the MgO).…”

Section: Introductionmentioning

confidence: 96%

Thermodynamic Investigation of Thin Films of Ethane Adsorbed on Magnesium Oxide

2005

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The layering properties of ethane on MgO(100) were measured between 91 and 144 K using high-resolution adsorption isotherms. In contrast to previous studies, the results demonstrate that only three layers are formed. The thermodynamic functions derived from the data (isosteric heat, differential enthalpy, and entropy of adsorption) compare well with literature values and show a steady trend toward the bulk properties as the number of layers increased. Phase transitions for two of the layers were identified by monitoring the changes in the two-dimensional isothermal compressibility as a function of chemical potential. Both of these phase transitions occur at approximately 127 K and within 1 K of each other. Through the use of neutron diffraction, it is possible to identify at least one solid surface phase that melts at approximately 75 K. The transition at 127 K is therefore a transition between a liquidlike phase and a hyper-critical fluid. A comparison is made between the present data and our recent study of methane on MgO.

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Ethane adsorbed on MgO(100) single crystal surfaces: a high resolution LEED study

Cited by 15 publications

References 11 publications

Accurate adsorption energies for small molecules on oxide surfaces: CH₄/MgO(001) and C₂H₆/MgO(001)

Accurate adsorption energies for small molecules on oxide surfaces: CH₄/MgO(001) and C₂H₆/MgO(001)

Monte Carlo Study of Dense Monolayer and Bilayer Films on the (100) Plane of Face-Centered Cubic Crystals

Thermodynamic Investigation of Thin Films of Ethane Adsorbed on Magnesium Oxide

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Ethane adsorbed on MgO(100) single crystal surfaces: a high resolution LEED study

Cited by 15 publications

References 11 publications

Accurate adsorption energies for small molecules on oxide surfaces: CH4/MgO(001) and C2H6/MgO(001)

Accurate adsorption energies for small molecules on oxide surfaces: CH4/MgO(001) and C2H6/MgO(001)

Monte Carlo Study of Dense Monolayer and Bilayer Films on the (100) Plane of Face-Centered Cubic Crystals

Thermodynamic Investigation of Thin Films of Ethane Adsorbed on Magnesium Oxide

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Accurate adsorption energies for small molecules on oxide surfaces: CH₄/MgO(001) and C₂H₆/MgO(001)

Accurate adsorption energies for small molecules on oxide surfaces: CH₄/MgO(001) and C₂H₆/MgO(001)