Tuning of the gold work function by carborane films studied using density functional theory

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F19%3A00507908" target="_blank" >RIV/68378271:_____/19:00507908 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/c9cp00346k" target="_blank" >https://doi.org/10.1039/c9cp00346k</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c9cp00346k" target="_blank" >10.1039/c9cp00346k</a>

Result language
angličtina
Original language name
Tuning of the gold work function by carborane films studied using density functional theory
Original language description
Using density functional theory including van der Waals interactions, we calculate the adsorption and electronic properties of dithiol-dicarba-closo-dodecaboranes chemisorbed on Au(111) surfaces. Carborane molecules consist of a cage-like structure made of boron and carbon atoms and possess a large intrinsic dipole. We consider two functionalized carborane positional isomers, with thiol linker groups attached to either carbon or boron backbone atoms, such that when adsorbed on the Au substrate, the molecular dipole points towards the metal surface or away from it. We investigate a large number of junction geometries and find that carborane adsorption can induce significant changes in the work function of the Au substrate, in the range of 1 eV. These changes depend strongly on the interface geometry at the atomistic level. From the analysis of these junction structures, we provide a picture of the driving mechanisms that determine adsorption geometries, and relate them to interface electronic structure and resulting work function modification. In particular, our results highlight the important role played in these interface quantities by distortions in the Au surface layer induced by carborane adsorption.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20201 - Electrical and electronic engineering

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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