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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American Chemical Society
2010
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 09989caa a22010697a 4500 | ||
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| 001 | PAPER-8143 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518203757.0 | ||
| 008 | 190411s2010 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-73649099106 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a LANGD | ||
| 100 | 1 | |a De La Llave, E. | |
| 245 | 1 | 0 | |a Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions |
| 260 | |b American Chemical Society |c 2010 | ||
| 270 | 1 | 0 | |m Scherlis, D. A.; Departamento de Química Inorgánica, Analítica y Química física/'Inquimae, Pab. II, Buenos Aires C1428EHA, Argentina |
| 506 | |2 openaire |e Política editorial | ||
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| 504 | |a The hep and the fcc sites differ in their relative location with respect to the inner structure: the former is above a Au atom of the second layer, whereas the latter lies over a hollow site; Geometry optimizations of SePh and SPh on gold led to upright molecular configurations, with the plane of the benzenes forming an angle close to 80° with respect to the Au surface. On the other hand, data in ref 20 have been assigned via NEXAFS to lying molecules. The reported experimental tilt angles in the denser phases of the SePh and SPh films were 71° and 36°, respectively, and 21° in the diluted phases. These large differences confronting the experimental and the computed tilts can be ascribed to the well-known DFT shortcomings to represent the van der Waals forces operative in between aromatic rings and between these rings and the surface; The choice of an index to measure the derealization degree is not unique: the formula proposed here is just one out of many possible criteria. I(q) seeks the maximum overlap between the initial and final PDOS for all possible shifts in energy ε0. Under this definition, a perturbation that only displaces the center of the PDOS to lower or higher energies, without really affecting its shape, would return I(q) = 1, detecting no delocalization; Hansson, G.V., Flodström, S.A., (1978) Phys. Rev. B, 18, p. 1572 | ||
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| 520 | 3 | |a 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. |l eng | |
| 593 | |a Departamento de Química Inorgánica, Analítica y Química física/'Inquimae, Pab. II, Buenos Aires C1428EHA, Argentina | ||
| 690 | 1 | 0 | |a DENSITY FUNCTIONAL THEORY |
| 690 | 1 | 0 | |a ELECTRON TRANSPORT PROPERTIES |
| 690 | 1 | 0 | |a ELECTRONIC PROPERTIES |
| 690 | 1 | 0 | |a ORGANIC POLYMERS |
| 690 | 1 | 0 | |a SCANNING TUNNELING MICROSCOPY |
| 690 | 1 | 0 | |a SELENIUM |
| 690 | 1 | 0 | |a THERMAL DESORPTION SPECTROSCOPY |
| 690 | 1 | 0 | |a X RAY PHOTOELECTRON SPECTROSCOPY |
| 690 | 1 | 0 | |a CONJUGATED BACKBONES |
| 690 | 1 | 0 | |a ELECTRON TRANSPORT |
| 690 | 1 | 0 | |a EXPERIMENTAL APPROACHES |
| 690 | 1 | 0 | |a PERIODIC BOUNDARY CONDITIONS |
| 690 | 1 | 0 | |a PLANE-WAVE BASIS SET |
| 690 | 1 | 0 | |a RELATIVE CONDUCTANCE |
| 690 | 1 | 0 | |a RELATIVE STABILITIES |
| 690 | 1 | 0 | |a SURFACE INTERACTIONS |
| 690 | 1 | 0 | |a SELF ASSEMBLED MONOLAYERS |
| 700 | 1 | |a Scherlis, D.A. | |
| 773 | 0 | |d American Chemical Society, 2010 |g v. 26 |h pp. 173-178 |k n. 1 |p Langmuir |x 07437463 |t Langmuir | |
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| 856 | 4 | 0 | |u https://doi.org/10.1021/la903660y |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_07437463_v26_n1_p173_DeLaLlave |y Handle |
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