Sulfur Adsorbed (Θ=1/2) on Gold (111) Substrate

Abstract The adsorption of Θ=1/2 monolayer (ML) of S on Au(111) is calculated. The evolution of the positions of adatoms for 800 K, 500 K, 300 K, 150 K, and 1 K is evaluated by using a density functional theory (DFT)-tight binding approach combined with classical molecular dynamics. For this coverag...
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Autor*in:	Gómez-Carrillo, Sandra Carolina [verfasserIn] Bolcatto, Pablo Guillermo [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2012

Schlagwörter:	Adsorption of S on Au(111) Ab-intio DFT methods Molecular dynamics

Übergeordnetes Werk:	Enthalten in: Journal of superconductivity - Dordrecht [u.a.] : Springer Science + Business Media B.V., 1988, 26(2012), 7 vom: 14. Juli, Seite 2537-2540
Übergeordnetes Werk:	volume:26 ; year:2012 ; number:7 ; day:14 ; month:07 ; pages:2537-2540

Links:	Volltext

DOI / URN:	10.1007/s10948-012-1694-y

Katalog-ID:	SPR014884615

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allfields	10.1007/s10948-012-1694-y doi (DE-627)SPR014884615 (SPR)s10948-012-1694-y-e DE-627 ger DE-627 rakwb eng 530 ASE 33.74 bkl Gómez-Carrillo, Sandra Carolina verfasserin aut Sulfur Adsorbed (Θ=1/2) on Gold (111) Substrate 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The adsorption of Θ=1/2 monolayer (ML) of S on Au(111) is calculated. The evolution of the positions of adatoms for 800 K, 500 K, 300 K, 150 K, and 1 K is evaluated by using a density functional theory (DFT)-tight binding approach combined with classical molecular dynamics. For this coverage, there is a controversy about the existence of superficial composite AuS or molecular aggregates. We find a configuration in which sulfur atoms form quasi-$ S_{2} $ superficial molecules with total energy very close to the monoatomic phase, suggesting the coexistence of both configurations at room temperature. We find that the stability of the dimeric phase is due to the increase of the binding energies between sulfurs. In the other phase, the stabilization occurs due to a formation of AuS dimers. At high temperatures (T>300 K) sulfurs have high mobility which allows the migration among different adsorption sites. At low temperatures the mobility decreases and a thermal activation barrier of 25–30 meV can be estimated. Adsorption of S on Au(111) (dpeaa)DE-He213 Ab-intio DFT methods (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 Bolcatto, Pablo Guillermo verfasserin aut Enthalten in Journal of superconductivity Dordrecht [u.a.] : Springer Science + Business Media B.V., 1988 26(2012), 7 vom: 14. Juli, Seite 2537-2540 (DE-627)313651175 (DE-600)2000540-4 1572-9605 nnns volume:26 year:2012 number:7 day:14 month:07 pages:2537-2540 https://dx.doi.org/10.1007/s10948-012-1694-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 33.74 ASE AR 26 2012 7 14 07 2537-2540
spelling	10.1007/s10948-012-1694-y doi (DE-627)SPR014884615 (SPR)s10948-012-1694-y-e DE-627 ger DE-627 rakwb eng 530 ASE 33.74 bkl Gómez-Carrillo, Sandra Carolina verfasserin aut Sulfur Adsorbed (Θ=1/2) on Gold (111) Substrate 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The adsorption of Θ=1/2 monolayer (ML) of S on Au(111) is calculated. The evolution of the positions of adatoms for 800 K, 500 K, 300 K, 150 K, and 1 K is evaluated by using a density functional theory (DFT)-tight binding approach combined with classical molecular dynamics. For this coverage, there is a controversy about the existence of superficial composite AuS or molecular aggregates. We find a configuration in which sulfur atoms form quasi-$ S_{2} $ superficial molecules with total energy very close to the monoatomic phase, suggesting the coexistence of both configurations at room temperature. We find that the stability of the dimeric phase is due to the increase of the binding energies between sulfurs. In the other phase, the stabilization occurs due to a formation of AuS dimers. At high temperatures (T>300 K) sulfurs have high mobility which allows the migration among different adsorption sites. At low temperatures the mobility decreases and a thermal activation barrier of 25–30 meV can be estimated. Adsorption of S on Au(111) (dpeaa)DE-He213 Ab-intio DFT methods (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 Bolcatto, Pablo Guillermo verfasserin aut Enthalten in Journal of superconductivity Dordrecht [u.a.] : Springer Science + Business Media B.V., 1988 26(2012), 7 vom: 14. Juli, Seite 2537-2540 (DE-627)313651175 (DE-600)2000540-4 1572-9605 nnns volume:26 year:2012 number:7 day:14 month:07 pages:2537-2540 https://dx.doi.org/10.1007/s10948-012-1694-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 33.74 ASE AR 26 2012 7 14 07 2537-2540
allfields_unstemmed	10.1007/s10948-012-1694-y doi (DE-627)SPR014884615 (SPR)s10948-012-1694-y-e DE-627 ger DE-627 rakwb eng 530 ASE 33.74 bkl Gómez-Carrillo, Sandra Carolina verfasserin aut Sulfur Adsorbed (Θ=1/2) on Gold (111) Substrate 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The adsorption of Θ=1/2 monolayer (ML) of S on Au(111) is calculated. The evolution of the positions of adatoms for 800 K, 500 K, 300 K, 150 K, and 1 K is evaluated by using a density functional theory (DFT)-tight binding approach combined with classical molecular dynamics. For this coverage, there is a controversy about the existence of superficial composite AuS or molecular aggregates. We find a configuration in which sulfur atoms form quasi-$ S_{2} $ superficial molecules with total energy very close to the monoatomic phase, suggesting the coexistence of both configurations at room temperature. We find that the stability of the dimeric phase is due to the increase of the binding energies between sulfurs. In the other phase, the stabilization occurs due to a formation of AuS dimers. At high temperatures (T>300 K) sulfurs have high mobility which allows the migration among different adsorption sites. At low temperatures the mobility decreases and a thermal activation barrier of 25–30 meV can be estimated. Adsorption of S on Au(111) (dpeaa)DE-He213 Ab-intio DFT methods (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 Bolcatto, Pablo Guillermo verfasserin aut Enthalten in Journal of superconductivity Dordrecht [u.a.] : Springer Science + Business Media B.V., 1988 26(2012), 7 vom: 14. Juli, Seite 2537-2540 (DE-627)313651175 (DE-600)2000540-4 1572-9605 nnns volume:26 year:2012 number:7 day:14 month:07 pages:2537-2540 https://dx.doi.org/10.1007/s10948-012-1694-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 33.74 ASE AR 26 2012 7 14 07 2537-2540
allfieldsGer	10.1007/s10948-012-1694-y doi (DE-627)SPR014884615 (SPR)s10948-012-1694-y-e DE-627 ger DE-627 rakwb eng 530 ASE 33.74 bkl Gómez-Carrillo, Sandra Carolina verfasserin aut Sulfur Adsorbed (Θ=1/2) on Gold (111) Substrate 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The adsorption of Θ=1/2 monolayer (ML) of S on Au(111) is calculated. The evolution of the positions of adatoms for 800 K, 500 K, 300 K, 150 K, and 1 K is evaluated by using a density functional theory (DFT)-tight binding approach combined with classical molecular dynamics. For this coverage, there is a controversy about the existence of superficial composite AuS or molecular aggregates. We find a configuration in which sulfur atoms form quasi-$ S_{2} $ superficial molecules with total energy very close to the monoatomic phase, suggesting the coexistence of both configurations at room temperature. We find that the stability of the dimeric phase is due to the increase of the binding energies between sulfurs. In the other phase, the stabilization occurs due to a formation of AuS dimers. At high temperatures (T>300 K) sulfurs have high mobility which allows the migration among different adsorption sites. At low temperatures the mobility decreases and a thermal activation barrier of 25–30 meV can be estimated. Adsorption of S on Au(111) (dpeaa)DE-He213 Ab-intio DFT methods (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 Bolcatto, Pablo Guillermo verfasserin aut Enthalten in Journal of superconductivity Dordrecht [u.a.] : Springer Science + Business Media B.V., 1988 26(2012), 7 vom: 14. Juli, Seite 2537-2540 (DE-627)313651175 (DE-600)2000540-4 1572-9605 nnns volume:26 year:2012 number:7 day:14 month:07 pages:2537-2540 https://dx.doi.org/10.1007/s10948-012-1694-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 33.74 ASE AR 26 2012 7 14 07 2537-2540
allfieldsSound	10.1007/s10948-012-1694-y doi (DE-627)SPR014884615 (SPR)s10948-012-1694-y-e DE-627 ger DE-627 rakwb eng 530 ASE 33.74 bkl Gómez-Carrillo, Sandra Carolina verfasserin aut Sulfur Adsorbed (Θ=1/2) on Gold (111) Substrate 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The adsorption of Θ=1/2 monolayer (ML) of S on Au(111) is calculated. The evolution of the positions of adatoms for 800 K, 500 K, 300 K, 150 K, and 1 K is evaluated by using a density functional theory (DFT)-tight binding approach combined with classical molecular dynamics. For this coverage, there is a controversy about the existence of superficial composite AuS or molecular aggregates. We find a configuration in which sulfur atoms form quasi-$ S_{2} $ superficial molecules with total energy very close to the monoatomic phase, suggesting the coexistence of both configurations at room temperature. We find that the stability of the dimeric phase is due to the increase of the binding energies between sulfurs. In the other phase, the stabilization occurs due to a formation of AuS dimers. At high temperatures (T>300 K) sulfurs have high mobility which allows the migration among different adsorption sites. At low temperatures the mobility decreases and a thermal activation barrier of 25–30 meV can be estimated. Adsorption of S on Au(111) (dpeaa)DE-He213 Ab-intio DFT methods (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 Bolcatto, Pablo Guillermo verfasserin aut Enthalten in Journal of superconductivity Dordrecht [u.a.] : Springer Science + Business Media B.V., 1988 26(2012), 7 vom: 14. Juli, Seite 2537-2540 (DE-627)313651175 (DE-600)2000540-4 1572-9605 nnns volume:26 year:2012 number:7 day:14 month:07 pages:2537-2540 https://dx.doi.org/10.1007/s10948-012-1694-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 33.74 ASE AR 26 2012 7 14 07 2537-2540
language	English
source	Enthalten in Journal of superconductivity 26(2012), 7 vom: 14. Juli, Seite 2537-2540 volume:26 year:2012 number:7 day:14 month:07 pages:2537-2540
sourceStr	Enthalten in Journal of superconductivity 26(2012), 7 vom: 14. Juli, Seite 2537-2540 volume:26 year:2012 number:7 day:14 month:07 pages:2537-2540
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institution	findex.gbv.de
topic_facet	Adsorption of S on Au(111) Ab-intio DFT methods Molecular dynamics
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container_title	Journal of superconductivity
authorswithroles_txt_mv	Gómez-Carrillo, Sandra Carolina @@aut@@ Bolcatto, Pablo Guillermo @@aut@@
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author	Gómez-Carrillo, Sandra Carolina
spellingShingle	Gómez-Carrillo, Sandra Carolina ddc 530 bkl 33.74 misc Adsorption of S on Au(111) misc Ab-intio DFT methods misc Molecular dynamics Sulfur Adsorbed (Θ=1/2) on Gold (111) Substrate
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topic_title	530 ASE 33.74 bkl Sulfur Adsorbed (Θ=1/2) on Gold (111) Substrate Adsorption of S on Au(111) (dpeaa)DE-He213 Ab-intio DFT methods (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213
topic	ddc 530 bkl 33.74 misc Adsorption of S on Au(111) misc Ab-intio DFT methods misc Molecular dynamics
topic_unstemmed	ddc 530 bkl 33.74 misc Adsorption of S on Au(111) misc Ab-intio DFT methods misc Molecular dynamics
topic_browse	ddc 530 bkl 33.74 misc Adsorption of S on Au(111) misc Ab-intio DFT methods misc Molecular dynamics
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title	Sulfur Adsorbed (Θ=1/2) on Gold (111) Substrate
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title_full	Sulfur Adsorbed (Θ=1/2) on Gold (111) Substrate
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title_sort	sulfur adsorbed (θ=1/2) on gold (111) substrate
title_auth	Sulfur Adsorbed (Θ=1/2) on Gold (111) Substrate
abstract	Abstract The adsorption of Θ=1/2 monolayer (ML) of S on Au(111) is calculated. The evolution of the positions of adatoms for 800 K, 500 K, 300 K, 150 K, and 1 K is evaluated by using a density functional theory (DFT)-tight binding approach combined with classical molecular dynamics. For this coverage, there is a controversy about the existence of superficial composite AuS or molecular aggregates. We find a configuration in which sulfur atoms form quasi-$ S_{2} $ superficial molecules with total energy very close to the monoatomic phase, suggesting the coexistence of both configurations at room temperature. We find that the stability of the dimeric phase is due to the increase of the binding energies between sulfurs. In the other phase, the stabilization occurs due to a formation of AuS dimers. At high temperatures (T>300 K) sulfurs have high mobility which allows the migration among different adsorption sites. At low temperatures the mobility decreases and a thermal activation barrier of 25–30 meV can be estimated.
abstractGer	Abstract The adsorption of Θ=1/2 monolayer (ML) of S on Au(111) is calculated. The evolution of the positions of adatoms for 800 K, 500 K, 300 K, 150 K, and 1 K is evaluated by using a density functional theory (DFT)-tight binding approach combined with classical molecular dynamics. For this coverage, there is a controversy about the existence of superficial composite AuS or molecular aggregates. We find a configuration in which sulfur atoms form quasi-$ S_{2} $ superficial molecules with total energy very close to the monoatomic phase, suggesting the coexistence of both configurations at room temperature. We find that the stability of the dimeric phase is due to the increase of the binding energies between sulfurs. In the other phase, the stabilization occurs due to a formation of AuS dimers. At high temperatures (T>300 K) sulfurs have high mobility which allows the migration among different adsorption sites. At low temperatures the mobility decreases and a thermal activation barrier of 25–30 meV can be estimated.
abstract_unstemmed	Abstract The adsorption of Θ=1/2 monolayer (ML) of S on Au(111) is calculated. The evolution of the positions of adatoms for 800 K, 500 K, 300 K, 150 K, and 1 K is evaluated by using a density functional theory (DFT)-tight binding approach combined with classical molecular dynamics. For this coverage, there is a controversy about the existence of superficial composite AuS or molecular aggregates. We find a configuration in which sulfur atoms form quasi-$ S_{2} $ superficial molecules with total energy very close to the monoatomic phase, suggesting the coexistence of both configurations at room temperature. We find that the stability of the dimeric phase is due to the increase of the binding energies between sulfurs. In the other phase, the stabilization occurs due to a formation of AuS dimers. At high temperatures (T>300 K) sulfurs have high mobility which allows the migration among different adsorption sites. At low temperatures the mobility decreases and a thermal activation barrier of 25–30 meV can be estimated.
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title_short	Sulfur Adsorbed (Θ=1/2) on Gold (111) Substrate
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up_date	2024-07-04T03:22:24.617Z
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