Počet záznamů: 1
Tuning of the gold work function by carborane films studied using density functional theory
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SYSNO ASEP 0507908 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Tuning of the gold work function by carborane films studied using density functional theory Tvůrce(i) Hladik, Martin (FZU-D)
Vetushka, Aliaksi (FZU-D) RID, ORCID
Fejfar, Antonín (FZU-D) RID, ORCID, SAI
Vázquez, Héctor (FZU-D) ORCIDCelkový počet autorů 4 Zdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 21, č. 11 (2019), s. 6178-6185Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova density functional theory ; SIESTA code ; self-assembled monolayers ; carborane ; Au surface ; work function Vědní obor RIV JA - Elektronika a optoelektronika, elektrotechnika Obor OECD Electrical and electronic engineering CEP TH02020628 GA TA ČR - Technologická agentura ČR GJ17-27338Y GA ČR - Grantová agentura ČR EF16_019/0000760 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy Způsob publikování Omezený přístup Institucionální podpora FZU-D - RVO:68378271 UT WOS 000462659300030 EID SCOPUS 85062879534 DOI 10.1039/c9cp00346k Anotace 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. Pracoviště Fyzikální ústav Kontakt Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Rok sběru 2020 Elektronická adresa https://doi.org/10.1039/c9cp00346k
Počet záznamů: 1