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• W3007592912 abstract "Density functional theory calculations are reported that elucidate the initial steps toward Au ad-island nucleation on c(2 × 2)-Cl covered Au(001) surfaces, which is relevant for Au electrodeposition in Cl− containing electrolytes. The atomic geometry of (Auad)n adatom structures for n ≤ 4, as well as their stability as a function of Cl chemical potential, has been determined. The electrolyte, however, has not been accounted for in the computation. We find a weakly bonded (AuadCl2)-chain as the most stable structure in the case of Cl chemical potentials such that Cl vacancies are suppressed. In the range of Cl chemical potential, where Cl vacancies occur in equilibrium and bind to an (modified) Auad induced ad-structure, the formation of a dimer from two monomers is accompanied by an energy gain between 0.06 and 0.23 eV. For Auad trimer and tetramer formation, the calculations suggest a similar tendency. This suggests that on c(2 × 2)-Cl covered Au(001) surfaces, the Au ad-island nucleation is supported by the presence of vacancies in the Cl adlayer." @default.
• W3007592912 created "2020-03-06" @default.
• W3007592912 creator A5005814396 @default.
• W3007592912 creator A5069420877 @default.
• W3007592912 date "2020-02-24" @default.
• W3007592912 modified "2023-10-16" @default.
• W3007592912 title "Initial steps toward Au_<b>ad</b> island nucleation on a <b>c</b>(2 × 2)-Cl Au(001) surface investigated by DFT" @default.
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• W3007592912 doi "https://doi.org/10.1063/1.5140244" @default.
• W3007592912 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32113360" @default.
• W3007592912 hasPublicationYear "2020" @default.
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