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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24046
|2 doi
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|a pubmed24n0839.xml
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|a (DE-627)NLM251902277
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|a (NLM)26280464
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Fihey, Arnaud
|e verfasserin
|4 aut
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| 245 |
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|a SCC-DFTB parameters for simulating hybrid gold-thiolates compounds
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 04.12.2015
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|a Date Revised 19.09.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2015 Wiley Periodicals, Inc.
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|a We present a parametrization of a self-consistent charge density functional-based tight-binding scheme (SCC-DFTB) to describe gold-organic hybrid systems by adding new Au-X (X = Au, H, C, S, N, O) parameters to a previous set designed for organic molecules. With the aim of describing gold-thiolates systems within the DFTB framework, the resulting parameters are successively compared with density functional theory (DFT) data for the description of Au bulk, Aun gold clusters (n = 2, 4, 8, 20), and Aun SCH3 (n = 3 and 25) molecular-sized models. The geometrical, energetic, and electronic parameters obtained at the SCC-DFTB level for the small Au3 SCH3 gold-thiolate compound compare very well with DFT results, and prove that the different binding situations of the sulfur atom on gold are correctly described with the current parameters. For a larger gold-thiolate model, Au25 SCH3 , the electronic density of states and the potential energy surfaces resulting from the chemisorption of the molecule on the gold aggregate obtained with the new SCC-DFTB parameters are also in good agreement with DFT results
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|a Journal Article
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|a chemisorption
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|a density functional theory
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|a gold cluster
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|a potential energy surface
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|a thiolate molecule
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|a tight-binding
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|a Hettich, Christian
|e verfasserin
|4 aut
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|a Touzeau, Jérémy
|e verfasserin
|4 aut
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|a Maurel, François
|e verfasserin
|4 aut
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|a Perrier, Aurélie
|e verfasserin
|4 aut
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|a Köhler, Christof
|e verfasserin
|4 aut
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|a Aradi, Bálint
|e verfasserin
|4 aut
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|a Frauenheim, Thomas
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 27 vom: 15. Okt., Seite 2075-87
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:36
|g year:2015
|g number:27
|g day:15
|g month:10
|g pages:2075-87
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|u http://dx.doi.org/10.1002/jcc.24046
|3 Volltext
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