Adsorption of Ne on alkali surfaces studied with a density functional theory

A density functional formalism is applied to investigate the wetting behavior of Ne adsorbed on planar substrates. The study is performed over the complete range of temperatures spanned from the triple point Tt up to the critical one Tc. For this purpose, an effective attractive pair potential was b...

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Autores principales: Sartarelli, Salvador Andres, Szybisz, Leszek, Urrutia, Ignacio
Publicado: 2009
Materias:
Adsorption
Light metals
Neon
Programming theory
Sodium
Substrates
Technetium
Wetting
A densities
Alkaline-earth metals
Experimental datum
Liquid-vapor interfaces
Pair potentials
Planar substrates
Pre-wetting
Simple models
Triple points
Wetting behaviors
Density functional theory
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15393755_v79_n1_p_Sartarelli
http://hdl.handle.net/20.500.12110/paper_15393755_v79_n1_p_Sartarelli
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_15393755_v79_n1_p_Sartarelli
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spelling paper:paper_15393755_v79_n1_p_Sartarelli2023-06-08T16:20:39Z Adsorption of Ne on alkali surfaces studied with a density functional theory Sartarelli, Salvador Andres Szybisz, Leszek Urrutia, Ignacio Adsorption Light metals Neon Programming theory Sodium Substrates Technetium Wetting A densities Alkaline-earth metals Experimental datum Liquid-vapor interfaces Pair potentials Planar substrates Pre-wetting Simple models Triple points Wetting behaviors Density functional theory A density functional formalism is applied to investigate the wetting behavior of Ne adsorbed on planar substrates. The study is performed over the complete range of temperatures spanned from the triple point Tt up to the critical one Tc. For this purpose, an effective attractive pair potential was built on the basis of a separation procedure. This approach yields a good description of properties of the liquid-vapor interface at coexistence in the whole range of temperatures Tt ≤T≤ Tc. The adsorption of Ne on alkali metals and the alkaline-earth metal Mg is analyzed. This sequence of substrates exhibit increasing attractive strength leading to a variety of wetting situations throughout the interval Tt Tc. A comparison with experimental data and other microscopic calculations is done. The predictions of a simple model are discussed. For Ne/Rb we were able to resolve prewetting lines. Results obtained from a density functional are reported for Ne/K and Ne/Mg. In the case of the latter system the interesting behavior occurs close to Tt. According to our results, Ne wets surfaces of Na and Li, and this statement is in agreement with the whole picture of the analyzed substrates. © 2009 The American Physical Society. Fil:Sartarelli, S.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Szybisz, L. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Urrutia, I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2009 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15393755_v79_n1_p_Sartarelli http://hdl.handle.net/20.500.12110/paper_15393755_v79_n1_p_Sartarelli
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Adsorption
Light metals
Neon
Programming theory
Sodium
Substrates
Technetium
Wetting
A densities
Alkaline-earth metals
Experimental datum
Liquid-vapor interfaces
Pair potentials
Planar substrates
Pre-wetting
Simple models
Triple points
Wetting behaviors
Density functional theory
spellingShingle Adsorption
Light metals
Neon
Programming theory
Sodium
Substrates
Technetium
Wetting
A densities
Alkaline-earth metals
Experimental datum
Liquid-vapor interfaces
Pair potentials
Planar substrates
Pre-wetting
Simple models
Triple points
Wetting behaviors
Density functional theory
Sartarelli, Salvador Andres
Szybisz, Leszek
Urrutia, Ignacio
Adsorption of Ne on alkali surfaces studied with a density functional theory
topic_facet Adsorption
Light metals
Neon
Programming theory
Sodium
Substrates
Technetium
Wetting
A densities
Alkaline-earth metals
Experimental datum
Liquid-vapor interfaces
Pair potentials
Planar substrates
Pre-wetting
Simple models
Triple points
Wetting behaviors
Density functional theory
description A density functional formalism is applied to investigate the wetting behavior of Ne adsorbed on planar substrates. The study is performed over the complete range of temperatures spanned from the triple point Tt up to the critical one Tc. For this purpose, an effective attractive pair potential was built on the basis of a separation procedure. This approach yields a good description of properties of the liquid-vapor interface at coexistence in the whole range of temperatures Tt ≤T≤ Tc. The adsorption of Ne on alkali metals and the alkaline-earth metal Mg is analyzed. This sequence of substrates exhibit increasing attractive strength leading to a variety of wetting situations throughout the interval Tt Tc. A comparison with experimental data and other microscopic calculations is done. The predictions of a simple model are discussed. For Ne/Rb we were able to resolve prewetting lines. Results obtained from a density functional are reported for Ne/K and Ne/Mg. In the case of the latter system the interesting behavior occurs close to Tt. According to our results, Ne wets surfaces of Na and Li, and this statement is in agreement with the whole picture of the analyzed substrates. © 2009 The American Physical Society.
author Sartarelli, Salvador Andres
Szybisz, Leszek
Urrutia, Ignacio
author_facet Sartarelli, Salvador Andres
Szybisz, Leszek
Urrutia, Ignacio
author_sort Sartarelli, Salvador Andres
title Adsorption of Ne on alkali surfaces studied with a density functional theory
title_short Adsorption of Ne on alkali surfaces studied with a density functional theory
title_full Adsorption of Ne on alkali surfaces studied with a density functional theory
title_fullStr Adsorption of Ne on alkali surfaces studied with a density functional theory
title_full_unstemmed Adsorption of Ne on alkali surfaces studied with a density functional theory
title_sort adsorption of ne on alkali surfaces studied with a density functional theory
publishDate 2009
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15393755_v79_n1_p_Sartarelli
http://hdl.handle.net/20.500.12110/paper_15393755_v79_n1_p_Sartarelli
work_keys_str_mv AT sartarellisalvadorandres adsorptionofneonalkalisurfacesstudiedwithadensityfunctionaltheory
AT szybiszleszek adsorptionofneonalkalisurfacesstudiedwithadensityfunctionaltheory
AT urrutiaignacio adsorptionofneonalkalisurfacesstudiedwithadensityfunctionaltheory
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