Chemisorption of thiol-functionalized metallocene molecules on Si(111)-Ag root 3 X root 3 surface: A density functional theory study
| Autor: | Gökçen Birlik Demirel, Sibel Ozkaya |
|---|---|
| Přispěvatelé: | Fen-Edebiyat Fakültesi, [Ozkaya, Sibel] Aksaray Univ, Fac Sci, Dept Phys, TR-68100 Aksaray, Turkey -- [Demirel, Gokcen Birlik] Gazi Univ, Polatli Fac Arts & Sci, Dept Chem, TR-06900 Ankara, Turkey |
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Ruthenocene
Chemisorption 02 engineering and technology 010402 general chemistry 01 natural sciences chemistry.chemical_compound Adsorption Computational chemistry Si(111)-Ag root 3 x root 3 surface Physical and Theoretical Chemistry Electronic band structure 021001 nanoscience & nanotechnology Condensed Matter Physics Osmocene Atomic and Molecular Physics and Optics 0104 chemical sciences DFT Calculation chemistry Physical chemistry Chemical binding Density functional theory Ferrocene 0210 nano-technology Metallocene |
| Popis: | WOS: 000367384300005 Herein, chemical adsorption properties of the thiol-functionalized metallocene molecules [M(C5H4SH)(2)] on Si(111)-Ag root 3 x root 3 surface were investigated using density functional theory calculation. For this purpose, thiol-modified ferrocene [Fe(C5H4SH)(2)], osmocene [Os(C5H4SH)(2)], and ruthenocene [Ru(C5H4SH)(2)] molecules were attached on the surface via two different binding models. The more favorable chemical binding energies of [Fe(C5H4SH)(2)], [Os(C5H4SH)(2)], and [Ru(C5H4SH)(2)] molecules were calculated as 23.42, 22.15, and 22.00 eV, respectively. The results showed that the adsorption energies of metallocene molecules change independently by increasing the radius of metal ions where on going down the group of the periodic table. The calculated adsorption energies showed that [Fe(C5H4SH)(2)] molecule was more stable on the Si(111)-Ag root 3 x root 3 surface. By calculating the electronic band structure for metallocene/Si(111)-Ag root 3 x root 3 surfaces, we identified a flat dispersion band in a part of the surface Brillouin zone. (C) 2015 Wiley Periodicals, Inc. |
| Databáze: | OpenAIRE |
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