Binding between carbon and the Au(111) surface and what makes it different from the S-Au(111) bond
In contrast with the case of thiols, molecular level information regarding the binding of carbon to metals is very scarce. Motivated by the growing interest in the grafting of conducting surfaces and seeking a rationale to explain the differences in electron transfer rates measured in recent experim...
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2008
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v112_n45_p17611_DeLaLlave http://hdl.handle.net/20.500.12110/paper_19327447_v112_n45_p17611_DeLaLlave |
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paper:paper_19327447_v112_n45_p17611_DeLaLlave2023-06-08T16:31:27Z Binding between carbon and the Au(111) surface and what makes it different from the S-Au(111) bond Chemisorption Au(111) Au(111) surface Comparative studies Conducting surfaces Electron transfer rates Molecular levels Natural interpretations Projected density of states Density functional theory In contrast with the case of thiols, molecular level information regarding the binding of carbon to metals is very scarce. Motivated by the growing interest in the grafting of conducting surfaces and seeking a rationale to explain the differences in electron transfer rates measured in recent experiments, we apply density functional theory to shed light on the binding of carbon to gold. A comparative study between the C - Au(111) and the S - Au(111) bonds allows us to establish a thermodynamic, structural, and electronic description of the aromatic and aliphatic chemisorption. Enlightening insight emerges from the projected density of states, which delivers a natural interpretation of the difference in conductance observed for the two kind of linkages. © 2008 American Chemical Society. 2008 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v112_n45_p17611_DeLaLlave http://hdl.handle.net/20.500.12110/paper_19327447_v112_n45_p17611_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 |
Chemisorption Au(111) Au(111) surface Comparative studies Conducting surfaces Electron transfer rates Molecular levels Natural interpretations Projected density of states Density functional theory |
| spellingShingle |
Chemisorption Au(111) Au(111) surface Comparative studies Conducting surfaces Electron transfer rates Molecular levels Natural interpretations Projected density of states Density functional theory Binding between carbon and the Au(111) surface and what makes it different from the S-Au(111) bond |
| topic_facet |
Chemisorption Au(111) Au(111) surface Comparative studies Conducting surfaces Electron transfer rates Molecular levels Natural interpretations Projected density of states Density functional theory |
| description |
In contrast with the case of thiols, molecular level information regarding the binding of carbon to metals is very scarce. Motivated by the growing interest in the grafting of conducting surfaces and seeking a rationale to explain the differences in electron transfer rates measured in recent experiments, we apply density functional theory to shed light on the binding of carbon to gold. A comparative study between the C - Au(111) and the S - Au(111) bonds allows us to establish a thermodynamic, structural, and electronic description of the aromatic and aliphatic chemisorption. Enlightening insight emerges from the projected density of states, which delivers a natural interpretation of the difference in conductance observed for the two kind of linkages. © 2008 American Chemical Society. |
| title |
Binding between carbon and the Au(111) surface and what makes it different from the S-Au(111) bond |
| title_short |
Binding between carbon and the Au(111) surface and what makes it different from the S-Au(111) bond |
| title_full |
Binding between carbon and the Au(111) surface and what makes it different from the S-Au(111) bond |
| title_fullStr |
Binding between carbon and the Au(111) surface and what makes it different from the S-Au(111) bond |
| title_full_unstemmed |
Binding between carbon and the Au(111) surface and what makes it different from the S-Au(111) bond |
| title_sort |
binding between carbon and the au(111) surface and what makes it different from the s-au(111) bond |
| publishDate |
2008 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v112_n45_p17611_DeLaLlave http://hdl.handle.net/20.500.12110/paper_19327447_v112_n45_p17611_DeLaLlave |
| _version_ |
1768543393746518016 |