A GENERALIZED RELATION BETWEEN REDUCED DENSITY AND TEMPERATURE FOR LIQUIDS WITH SPECIAL REFERENCE TO LIQUID METALS<sup>1</sup>

McGonigal, P. J.

doi:10.1021/j100815a030

Cited by 15 publications

(2 citation statements)

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“…6). Assuming that the van der Waals radii, which for Ag and Au were derived from the volume of metallic liquids, 65,66 while the value for Cu is based on X-ray data, 65,67 are taking into account the expanse of the charge spill out for a given surface geometry at least to some extent, one would expect nearly constant reduced heights for the three surfaces if the molecules just floated on top of the spill out layer. But one observes substantially shorter reduced adsorption distances for Ag and Cu (in that order) than for Au.…”

Section: What Determines Molecular Adsorption Heights?mentioning

confidence: 99%

The interplay between interface structure, energy level alignment and chemical bonding strength at organic–metal interfaces

Willenbockel

Lüftner

Stadtmüller

et al. 2015

Phys. Chem. Chem. Phys.

101

144

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What do energy level alignments at metal-organic interfaces reveal about the metal-molecule bonding strength? Is it permissible to take vertical adsorption heights as indicators of bonding strengths? In this paper we analyse 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on the three canonical low index Ag surfaces to provide exemplary answers to these questions. Specifically, we employ angular resolved photoemission spectroscopy for a systematic study of the energy level alignments of the two uppermost frontier states in ordered monolayer phases of PTCDA. Data are analysed using the orbital tomography approach. This allows the unambiguous identification of the orbital character of these states, and also the discrimination between inequivalent species. Combining this experimental information with DFT calculations and the generic Newns-Anderson chemisorption model, we analyse the alignments of highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) with respect to the vacuum levels of bare and molecule-covered surfaces. This reveals clear differences between the two frontier states. In particular, on all surfaces the LUMO is subject to considerable bond stabilization through the interaction between the molecular π-electron system and the metal, as a consequence of which it also becomes occupied. Moreover, we observe a larger bond stabilization for the more open surfaces. Most importantly, our analysis shows that both the orbital binding energies of the LUMO and the overall adsorption heights of the molecule are linked to the strength of the chemical interaction between the molecular π-electron system and the metal, in the sense that stronger bonding leads to shorter adsorption heights and larger orbital binding energies.

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Section: What Determines Molecular Adsorption Heights?mentioning

confidence: 99%

The interplay between interface structure, energy level alignment and chemical bonding strength at organic–metal interfaces

Willenbockel

Lüftner

Stadtmüller

et al. 2015

Phys. Chem. Chem. Phys.

101

144

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“…Corresponding states theory has been applied successfully to pure liquid properties (McGonigal, 1962;Chapman, 1966), though it is clear that the critical point is a most inconvenient corresponding state to use. Modern perturbation theory has also been used with success for pure metals, as for example by Jones (1971), Smith and Jena (1972) and Edwards and Jarzynski (1972).…”

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confidence: 99%

A perturbed hard‐sphere, corresponding states model for liquid metal solutions

Paulaitis

Eckert

1981

AIChE Journal

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Molecular thermodynamics is used to develop a new model for the prediction of the thermodynamic properties of liquid metal mixtures. It combines corresponding states theory with a perturbed hard sphere model to predict successfully, without adjustable parameters, a variety of mixture properties from pure component properties for simple eutectic mixtures. SCOPEThe use of liquid metals as solvents for chemical processes is becoming increasingly'important, making it essential to have a valid and useful method for the prediction of the thermodynamic properties of liquid metal solutions. Previous research had applied modern statistical mechanical methods to pure liquid metals and separate work had successfully used corresponding states theory for pure liquid metal properties. The goal of this work was to combine the theory of correspond-ing states with a perturbed hard-sphere representation of the liquid to correlate and predict both pure component and mixture properties for liquid metal solutions. Currently, the state of the art in molecular thermodynamics permits excellent design methods for typical organic reactions and separation processes; such a method as proposed here, if successful, would extend the same advantages to high-temperature, liquid metal solvent processes. CONCLUSIONS AND SIGNIFICANCEA statistical mechanical description of the liquid state is combined with the practical empiricism of classical thermodynamics to give a workable theory for the thermodynamic behavior of liquid metal mixtures. The resulting model is of practical value for thermodynamic calculations in metallurgical processes involving liquid metals and liquid metal mixtures. In this formulation, a three-parameter theory of corresponding states, based an hard-sphere perturbation theory, isused to The American Institute of Chemical Engineers. 1981.ing states, based on hard-sphere perturbation theory, is used to correlate the thermodynamic properties of pure liquid metals; the resulting expressions are extended to the prediction of thermodynamic properties of multicomponent liquid metal mixtures. The extension to solution behavior for mixtures is accomplished without the use of adjustable parameters.The model is also used to predict quantitatively solid-liquid equilibria and liquid-liquid partial miscibility for binary metal mixtures. The treatment is applicable to multicomponent systems exhibiting either positive or negative deviations from ideal solution behavior, including partial miscibility, but is not applicable to mixtures exhibiting intermetallic compound formation.

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A simple relationship between the temperature dependence of the density of liquid metals and their boiling temperatures

Steinberg

1974

Metall Trans

105

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A GENERALIZED RELATION BETWEEN REDUCED DENSITY AND TEMPERATURE FOR LIQUIDS WITH SPECIAL REFERENCE TO LIQUID METALS¹

Abstract: It must be noted that the solution composition was not the same in the polarographic and faradaic rectification measurements. Further, the OH" concentration at the electrode increases with the current for H2 evolution in the polarographic experiments.

Cited by 15 publications

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The interplay between interface structure, energy level alignment and chemical bonding strength at organic–metal interfaces

The interplay between interface structure, energy level alignment and chemical bonding strength at organic–metal interfaces

A perturbed hard‐sphere, corresponding states model for liquid metal solutions

A simple relationship between the temperature dependence of the density of liquid metals and their boiling temperatures

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A GENERALIZED RELATION BETWEEN REDUCED DENSITY AND TEMPERATURE FOR LIQUIDS WITH SPECIAL REFERENCE TO LIQUID METALS1

Abstract: It must be noted that the solution composition was not the same in the polarographic and faradaic rectification measurements. Further, the OH" concentration at the electrode increases with the current for H2 evolution in the polarographic experiments.

Cited by 15 publications

References 0 publications

The interplay between interface structure, energy level alignment and chemical bonding strength at organic–metal interfaces

The interplay between interface structure, energy level alignment and chemical bonding strength at organic–metal interfaces

A perturbed hard‐sphere, corresponding states model for liquid metal solutions

A simple relationship between the temperature dependence of the density of liquid metals and their boiling temperatures

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Product

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A GENERALIZED RELATION BETWEEN REDUCED DENSITY AND TEMPERATURE FOR LIQUIDS WITH SPECIAL REFERENCE TO LIQUID METALS¹