Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT |
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| Authors: | Edoardo Fertitta Elena Voloshina Beate Paulus |
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| Affiliation: | 1. Institut für Chemie und Biochemie—Physikalische und Theoretische Chemie, Freie Universit?t Berlin, Berlin, Germany;2. Institut für Chemie, Humboldt Universitt zu Berlin, Berlin, Germany |
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| Abstract: | The adsorption of multivalent thiols on gold (111) surface was investigated using density functional theory applying the Perdew–Burke–Ernzerhof functional. Through the comparison of differences in energetics, structure and charge density distribution of a set of monodentate and polydentate thiols, we have described in detail the factors affecting the adsorption energy and the role played by the multivalence, which causes a decreasing of adsorption energy because of both electronic and steric hindrance effects. Finally, the comparison between the adsorption of 1,2‐ and 1,3‐disulfides revealed how the chain length may affect the cleavage of the S? S bond when they adsorb on Au(111) surface. © 2013 Wiley Periodicals, Inc. |
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| Keywords: | thiols adsorption density functional theory ab initio Au (111) multivalence |
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