Abstracts of the CTTC 2019
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Frederik Tielens
Vrije Universiteit Brussel Faculteit Wetenschappen en Bio-ingenieurswetenschappen Pleinlaan 2, B-1050 Brussel, Belgium frederik.tielens@vub.be
Characterization of Self-Assembled Monolayers on Noble Metal Surfaces
Self-assembled monolayers (SAMs) consist of a layer of functionalized long-chain molecules tethered to a solid substrate. SAMs have attracted significant interest of both the fundamental and applied scientific communities. Their presence as a “coating” on a surface is attractive in a number of applications due to the possibility to provide tuning of the surface properties by selectively modifying functional groups on the SAM. Alkanethiols (CH3(CH2)nSH) and alkylthiolate radicals (CH3(CH2)nS∙) adsorption on Au(111) surface is one of the most studied and best-known SAM systems, but also other bioorganic molecules such as amino acids organize at the surface. The nature of the corresponding structure at the surface has been controversial for a long time, as well as other aspects such as the adsorption site on which the thiol chain is anchored, and if the thiol adsorbs by S-H bond breaking process or not. Experimental studies shed some light on both questions, indicating that surface thiol species are attached to Au adatoms, rather than Au atoms in such a bulk-terminated layer, and that it is the movement of these Au-adatom-thiolate moieties that order to produce the SAM structure. Still, some questions remain unsolved such as: At which coverage does this happen, and for which chain length? What is the influence of the presence of defect sites (vacancy and adatoms) on the S-H bond breaking process? The thiols adsorb in a laying down geometry at low coverage, but at which coverage do they straighten up or stand up? In this context we will show here a series of results on the characterization of alkyl thiol SAMs investigated in detail by means of periodic density functional calculations.
References I. Lorenzo Geada, I. Petit, M. Sulpizi and F. Tielens, Surf.Sci. 677 (2018) 271. E. Colombo, G. Belletti, F. Tielens, P. Quaino, Appl. Surf. Sci. 452, (2018) 141. S. Kumar Meena, C. Goldmann, D. Nassoko, M. Seydou, T. Marchandier, S. Moldovan, O. Ersen, F. Ribot, C. Chanéac, C. Sanchez, D. Portehault, F. Tielens, M. Sulpizi, ACS Nano, 11, 7371 (2017). D. Nassoko, M. Seydou, C. Goldmann, C. Chanéac, C. Sanchez, D. Portehault, F. Tielens, Materials Today Chemistry 5, 34, (2017). C. Goldmann, F. Ribot, L.F. Peiretti, P. Quaino, F. Tielens, C. Sanchez, C. Chanéac, D. Portehault, Small, 13, 1604028, (2017) H. Guesmi, N. Luque, E. Santos, F. Tielens, Chem.Eur.J, 23, 1402, (2017). D. Costa, C.-M. Pradier, F. Tielens, L. Savio, Surface Science Reports, 70, 449 (2015).