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Abstract:

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.

Registro:

Documento: Artículo
Título:Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions
Autor:De La Llave, E.; Scherlis, D.A.
Filiación:Departamento de Química Inorgánica, Analítica y Química física/'Inquimae, Pab. II, Buenos Aires C1428EHA, Argentina
Palabras clave: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
Año:2010
Volumen:26
Número:1
Página de inicio:173
Página de fin:178
DOI: http://dx.doi.org/10.1021/la903660y
Título revista:Langmuir
Título revista abreviado:Langmuir
ISSN:07437463
CODEN:LANGD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07437463_v26_n1_p173_DeLaLlave

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Citas:

---------- APA ----------
De La Llave, E. & Scherlis, D.A. (2010) . Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions. Langmuir, 26(1), 173-178.
http://dx.doi.org/10.1021/la903660y
---------- CHICAGO ----------
De La Llave, E., Scherlis, D.A. "Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions" . Langmuir 26, no. 1 (2010) : 173-178.
http://dx.doi.org/10.1021/la903660y
---------- MLA ----------
De La Llave, E., Scherlis, D.A. "Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions" . Langmuir, vol. 26, no. 1, 2010, pp. 173-178.
http://dx.doi.org/10.1021/la903660y
---------- VANCOUVER ----------
De La Llave, E., Scherlis, D.A. Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions. Langmuir. 2010;26(1):173-178.
http://dx.doi.org/10.1021/la903660y