Chemisorption of thiol‐functionalized metallocene molecules on Si(111)‐ Ag√3×√3 surface: A density functional theory study |
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| Authors: | Sibel Ozkaya Gokcen Birlik Demirel |
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| Affiliation: | 1. Department of Physics, Faculty of Science, Aksaray University, Aksaray, Turkey;2. Department of Chemistry, Polatli Faculty of Arts and Sciences, Gazi University, Polatli, Ankara, Turkey |
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| Abstract: | Herein, chemical adsorption properties of the thiol‐functionalized metallocene molecules M(C5H4SH)2] on Si(111)‐Ag√3×√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 ?3.42, ?2.15, and ?2.00 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√3×√3 surface. By calculating the electronic band structure for metallocene/Si(111)‐Ag√3×√3 surfaces, we identified a flat dispersion band in a part of the surface Brillouin zone. © 2015 Wiley Periodicals, Inc. |
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| Keywords: | ferrocene osmocene ruthenocene DFT calculation chemisorption Si(111)‐Ag√ 3× √ 3 surface |
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