A Reversible Molecular Switch Based on the Biphenyl Structure
| Autor: | Ezequiel P. M. Leiva, M. Ezequiel Castillo, Martin E. Zoloff Michoff |
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| Rok vydání: | 2013 |
| Předmět: |
Nanotecnología
Biphenyl Molecular switch Gold cluster chemistry.chemical_element Conductance SINGLE MOLECULAR WIRE AU-S CHEMISTRY Aromaticity INGENIERÍAS Y TECNOLOGÍAS Dihedral angle Nano-materiales Photochemistry DFT Sulfur Surfaces Coatings and Films Electronic Optical and Magnetic Materials chemistry.chemical_compound Crystallography General Energy chemistry Molecule Physical and Theoretical Chemistry MECHANICAL PROPERTIES |
| Zdroj: | The Journal of Physical Chemistry C. 117:25724-25732 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp4046963 |
| Popis: | DFT calculations were performed on a biphenyl-based molecule bonded to gold nanoleads in order to evaluate its potential as a reversible molecular switch. The torsion angle (φ) between the aromatic rings may be controlled by means of reducing a disulfide functionality that bridges the two rings, giving rise to a “closed” species (disulfide bridge oxidized, φ ∼ 28°) and an “opened” species (disulfide bridge reduced, φ ∼ 65°). The mechanical properties of the nanojunction formed by this molecular species sandwiched between gold cluster pyramids mimicking metallic electrodes were determined. The thermodynamics of the reduction reaction was studied on the disulfide bridge as well as on the potentially competing anchoring sulfur atoms. A highly favorable product ratio toward the disulfide bridge reduction was found. Conductance values were calculated by means of non-equilibrium Green functions techniques. Interestingly, a significant difference between the closed (high conductance) and opened (low conductance) species was found. Fil: Zoloff Michoff, Martin Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina Fil: Castillo, Marcelo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina Fil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina |
| Databáze: | OpenAIRE |
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