Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions

In recent years, self-assembled monolayers (SAMs) of selenols have been characterized using electrochemistry, scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), thermal desorption spectroscopy, and other experimental approaches. Interest in the relative stability and conduc...

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Autores principales:	De La Llave, E., Scherlis, D.A.
Formato:	JOUR
Materias:	Density functional theory Electron transport properties Electronic properties Organic polymers Scanning tunneling microscopy Selenium Thermal desorption spectroscopy X ray photoelectron spectroscopy Conjugated backbones Electron transport Experimental approaches Periodic boundary conditions Plane-wave basis set Relative conductance Relative stabilities Surface interactions Self assembled monolayers
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_07437463_v26_n1_p173_DeLaLlave
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_07437463_v26_n1_p173_DeLaLlave
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spelling	todo:paper_07437463_v26_n1_p173_DeLaLlave2023-10-03T15:38:42Z Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions De La Llave, E. Scherlis, D.A. Density functional theory Electron transport properties Electronic properties Organic polymers Scanning tunneling microscopy Selenium Thermal desorption spectroscopy X ray photoelectron spectroscopy Conjugated backbones Electron transport Experimental approaches Periodic boundary conditions Plane-wave basis set Relative conductance Relative stabilities Surface interactions Self assembled monolayers In recent years, self-assembled monolayers (SAMs) of selenols have been characterized using electrochemistry, scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), thermal desorption spectroscopy, and other experimental approaches. Interest in the relative stability and conductance of the Se - Au interface as compared to S-Au prompted different investigations which have led to contradictory results. From the theoretical side, on the other hand, the study of selenol-based SAMs has concentrated on the investigation of the electron transport across the Se-Au contact, whereas the structural and the thermodynamic features of the monolayer were essentially neglected. In this Article, we examine the binding of selenols to the Au(111) surface using density functional theory with plane wave basis sets and periodic boundary conditions. Our calculations provide insights on the geometry of the headgroup, the stability of the monolayer, and the electronic properties of the bond. In particular, we propose that the presence of a conjugated backbone might be a major factor determining the relative conductance at the monolayer, by differentially enhancing the intramolecular electron transport in selenols with respect to thiols. This surmise, if confirmed, would explain the conflictive data coming from the available experiments. © 2009 American Chemical Society. Fil:De La Llave, E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_07437463_v26_n1_p173_DeLaLlave
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Density functional theory Electron transport properties Electronic properties Organic polymers Scanning tunneling microscopy Selenium Thermal desorption spectroscopy X ray photoelectron spectroscopy Conjugated backbones Electron transport Experimental approaches Periodic boundary conditions Plane-wave basis set Relative conductance Relative stabilities Surface interactions Self assembled monolayers
spellingShingle	Density functional theory Electron transport properties Electronic properties Organic polymers Scanning tunneling microscopy Selenium Thermal desorption spectroscopy X ray photoelectron spectroscopy Conjugated backbones Electron transport Experimental approaches Periodic boundary conditions Plane-wave basis set Relative conductance Relative stabilities Surface interactions Self assembled monolayers De La Llave, E. Scherlis, D.A. Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions
topic_facet	Density functional theory Electron transport properties Electronic properties Organic polymers Scanning tunneling microscopy Selenium Thermal desorption spectroscopy X ray photoelectron spectroscopy Conjugated backbones Electron transport Experimental approaches Periodic boundary conditions Plane-wave basis set Relative conductance Relative stabilities Surface interactions Self assembled monolayers
description	In recent years, self-assembled monolayers (SAMs) of selenols have been characterized using electrochemistry, scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), thermal desorption spectroscopy, and other experimental approaches. Interest in the relative stability and conductance of the Se - Au interface as compared to S-Au prompted different investigations which have led to contradictory results. From the theoretical side, on the other hand, the study of selenol-based SAMs has concentrated on the investigation of the electron transport across the Se-Au contact, whereas the structural and the thermodynamic features of the monolayer were essentially neglected. In this Article, we examine the binding of selenols to the Au(111) surface using density functional theory with plane wave basis sets and periodic boundary conditions. Our calculations provide insights on the geometry of the headgroup, the stability of the monolayer, and the electronic properties of the bond. In particular, we propose that the presence of a conjugated backbone might be a major factor determining the relative conductance at the monolayer, by differentially enhancing the intramolecular electron transport in selenols with respect to thiols. This surmise, if confirmed, would explain the conflictive data coming from the available experiments. © 2009 American Chemical Society.
format	JOUR
author	De La Llave, E. Scherlis, D.A.
author_facet	De La Llave, E. Scherlis, D.A.
author_sort	De La Llave, E.
title	Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions
title_short	Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions
title_full	Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions
title_fullStr	Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions
title_full_unstemmed	Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions
title_sort	selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions
url	http://hdl.handle.net/20.500.12110/paper_07437463_v26_n1_p173_DeLaLlave
work_keys_str_mv	AT delallavee seleniumbasedselfassembledmonolayersthenatureofadsorbatesurfaceinteractions AT scherlisda seleniumbasedselfassembledmonolayersthenatureofadsorbatesurfaceinteractions
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Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions

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