Regensburg 2016 – scientific programme
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O: Fachverband Oberflächenphysik
O 98: Organic-Inorganic Systems V: Adsorption on Metals
O 98.6: Talk
Friday, March 11, 2016, 11:45–12:00, H24
Carbene based molecular anchors on metal surfaces — •Bibek Adhikari1, Sheng Meng2, and Maria Fyta1 — 1Institute for Computational Physics, Stuttgart, Germany — 2Institute of Physics, Chinese Academy of Sciences, Beijing, China
N-hetero-cyclic carbenes (NHCs) are emerging as an alternative class of molecules to thiol-based self-assembled monolayers (SAMs). A carbon-gold bond is stronger than the sulfur-gold bond, making the carbene-based self-assembled monolayers much more stable in harsh environmental conditions. In this work, we have functionalized tiny hydrogenated diamond-like cages, known as diamondoids, using NHCs in order to prepare highly stable self assembled monolayers (SAMs) of diamondoids on metal substrates. Using quantum-mechanical simulations, we were able to extract the structural and electronic properties of the carbene-mediated diamondoid SAMs on metal surfaces. Two different configurations for the carbene-functionalized diamondoids are considered and attached on gold, silver, and platinum surfaces. The binding energy of S-Ag, S-Au, S-Pt and the comparison on the differences between thiol-metal and carbene-metal bonds are reported. A preferential binding to platinum surfaces was found, while a modulation of the work function in all cases was clear. We mainly focus on the binding characteristics and stability of the NHC-mediated diamondoid SAMs. The surface morphology of all NHC-based diamondoid SAMs was shown through the simulated STM images which show characteristic features of each surface.