Structure and potential energy of the monolayer CO2 on NaCl(100)

Heidberg, J.; Kampshoff, E.; Kühnemuth, Ralf; Schönekäs, O.

doi:10.1016/0039-6028(91)91005-i

Cited by 45 publications

(17 citation statements)

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“…Above p, we find the well-known v3 doublet of 2D solid C 0 2 on NaCl(100) for over two magnitudes of pressure. The structure and dynamic behaviour of this phase have been described elsewhere (14)(15)(16). Further increase of the C 0 2 pressure to p > po leads to new IR absorptions corresponding to multilayer formation.…”

Section: Resultsmentioning

confidence: 98%

“…This adsorption system has become the object of many investigations in recent years (9)(10)(11)(12)(13)(14)(15)(16)(17). In our group a two-dimensional phase transition at pressure p,(T) within the adsorbate has been observed on NaCl(100) samples prepared in air (1 1).…”

Section: Introductionmentioning

confidence: 89%

“…In combination with isotope dilution experiments ( l l ) , low-energy electron diffraction (LEED) (18j, and helium atom scattering (HAS) results (19) we derived a (2 x 1) monolayer structure for the 2D solid. Within the framework of the experimental data two independent theoretical models, namely spectra simulation and calculation of the minimum of the potential energy, give details on the structure (15 For personal use only. alent molecules, which are tilted by 34" z t 5" with respect to the surface.…”

Section: Introductionmentioning

confidence: 99%

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Two-dimensional sublimation of CO₂ on NaCl(100) with molecular reorientation as revealed by polarization infrared spectroscopy

Heidberg¹,

Kampshoff²,

Kühnemuth³

et al. 1994

Can. J. Chem.

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This paper is dedicnted to Professor John C. Polunyi on the occasion of his 65th birthday J. HEIDBERG, E. KAMPSHOFF, R. KUHNEMUTH, and 0. SCHONEKAS. Can. J. Chem. 72, 795 (1994).Two-dimensional sublimation of C 0 2 on NaC1(100), prepared by cleaving a single crystal in situ under ultrahigh vacuum, was observed by polarization Fourier transform infrared spectroscopy. At the transition pressure pl(T) < 1 x lo-'' mbar in the temperature range 45 < T/K < 75 the 2D solid and the ideal 2D lattice gas coexist in a 2D thermodynamic equilibrium.The temperature dependence of the spreading pressure z(T) of the coexisting 2D lattice gas yields the enthalpy of the 2D sublimation AH: D = (3.0 i 0.1) kJImol. In the two-dimensional sublimation reorientation of the C 0 2 molecules takes place; both the polar and the azimuthal molecular angles change.J. HEIDBERG, E. KAMPSHOFF, R. KUHNEMUTH et 0 . SCHONEKAS. Can. J. Chem. 72, 795 (1994). On a observC, par spectroscopie infrarouge i transformation de fourier polarisee, la sublim?tion bi-dimensionnelle du C 0 2 sur du NaCl(100) prCparC par clivage in situ d'un cristal unique sous vide tri's poussi. A la pression de transition p,(T) < 1 x lo-'' mbar dans l'intervalle de tempirature allant de 45 < T/K < 75 le solide 2D et le rCseau 2D gazeux idCal coexistent dans un Cquilibre thermodynamique 2D. L'effet de la tempirature sur 1'Ctalement de la pression z(T) des rCseaux 2D gazeux coexistants donne l'enthalpie de la sublimation 2D AH: D = (3,O i 0,l) kJImol. I1 se produit une rkorientation des molCcules de C 0 2 dans la sublimation bi-dimensionnelle; les deux angles polaire et azimutale changent.[Traduit par la redaction] Introduction In physisorption, the weak interaction between molecules and solids has been studied for many years. A new topic is the stereodynamics of chemical reactions between surface-aligned and oriented physisorbed molecules (1). This paper reports on the thermodynamics of a two-dimensional phase transition with molecular reorientation as revealed by polarization infrared spectroscopy. The system studied is C 0 2 physisorbed on NaC1(100), which can be considered a model for physisorption. It has become important also in geology, in sea spray chemistry, as well as in industrial applications and waste technology. Rock salt in the extended North German salt domes contains, besides the brine inclusions and water from the associated hydrated minerals, primary gases adsorbed on the crystal boundaries or trapped in inclusions. Knowledge of the behaviour of such primary gases as C02, CH4, H20, and HCl is essential when planning the safety aspects for a final repository of radioactive waste in the salt domes (2). To model the behaviour of these simple gases in the salt domes, studies of the gas adsorption on NaCl(100) under well-defined conditions are necessary. Especially those thermodynamic measurements yielding adsorption isotherms, heats of adsorption, and twodimensional phase transitions give insight into the gas-surface interaction. The results can also be used to desc...

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Section: Resultsmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 89%

Section: Introductionmentioning

confidence: 99%

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Two-dimensional sublimation of CO₂ on NaCl(100) with molecular reorientation as revealed by polarization infrared spectroscopy

Heidberg¹,

Kampshoff²,

Kühnemuth³

et al. 1994

Can. J. Chem.

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“…At low coverage these molecules are mobile and form a 2D ''gas'' on the surface. 3 At higher coverages 2D ''solid'' islands form which presumably have the same ͑2ϫ1͒ structure as a monolayer. 3 The position and orientation of the molecules forming these islands/monolayer are different from those of the molecules in the 2D gas phase.…”

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“…3 At higher coverages 2D ''solid'' islands form which presumably have the same ͑2ϫ1͒ structure as a monolayer. 3 The position and orientation of the molecules forming these islands/monolayer are different from those of the molecules in the 2D gas phase. In particular, it is known from IR work 2,4 that the molecules tilt by an angle of ϭ53°-68°f rom the surface normal.…”

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confidence: 99%

The monolayer and multilayer structure of CO2/NaCl(001)

Saberi

Jakalian

et al. 1997

The Journal of Chemical Physics

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Articles you may be interested inThe monolayer structure of CO 2 adsorbed on the NaCl(100) single crystal surface: A tensor low-energy electron diffraction analysis A molecular dynamics study of the CO 2 /NaCl (001) system Experimental and theoretical studies of the monolayer structure of OCS adsorbed on NaCl(001): Coexistence of orientationally inequivalent phases A simulation of the phase transition in monolayer CO/NaCl (001)

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Electrostatic model calculations on multiple adsorption at NaCl surfaces

Jug

Schmidt

Gerwens

1997

Int. J. Quant. Chem.

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ABSTRACT:A previously proposed electrostatic model for physisorption at ionic solids is extended to multiple adsorption of small molecules. A new algorithm is developed to avoid interpenetration of the interacting systems. The geometry optimization procedure is described. Ab initio calculations are used for the application of the method Ž . to the adsorption of CO and CO at NaCl 100 surfaces simulated by Na Cl clusters. The orientation of the adsorbate molecules in dependence on the cumulative atomic Ž . multipole moments CAMMs of the cluster atoms is discussed.

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Structure and potential energy of the monolayer CO2 on NaCl(100)

Cited by 45 publications

References 18 publications

Two-dimensional sublimation of CO₂ on NaCl(100) with molecular reorientation as revealed by polarization infrared spectroscopy

Two-dimensional sublimation of CO₂ on NaCl(100) with molecular reorientation as revealed by polarization infrared spectroscopy

The monolayer and multilayer structure of CO2/NaCl(001)

Electrostatic model calculations on multiple adsorption at NaCl surfaces

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Structure and potential energy of the monolayer CO2 on NaCl(100)

Cited by 45 publications

References 18 publications

Two-dimensional sublimation of CO2 on NaCl(100) with molecular reorientation as revealed by polarization infrared spectroscopy

Two-dimensional sublimation of CO2 on NaCl(100) with molecular reorientation as revealed by polarization infrared spectroscopy

The monolayer and multilayer structure of CO2/NaCl(001)

Electrostatic model calculations on multiple adsorption at NaCl surfaces

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Product

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Two-dimensional sublimation of CO₂ on NaCl(100) with molecular reorientation as revealed by polarization infrared spectroscopy

Two-dimensional sublimation of CO₂ on NaCl(100) with molecular reorientation as revealed by polarization infrared spectroscopy