Berlin 2015 – scientific programme
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O: Fachverband Oberflächenphysik
O 100: Metal Substrates: Adsorption and Reactivity
O 100.10: Talk
Friday, March 20, 2015, 12:45–13:00, MA 043
Carbene-based self-assembly of diamondoids 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 (NHC)s are emerging as the alternative class of molecules to thiol based self-assembled monolayers (SAMs). A gold-sulfur bond is weaker compared to the carbon-gold, which makes the carbene-based self-assembled monolayers much more stable in harsh environmental conditions. The NHCs bind easily to metal surfaces. By attaching diamondoids to the opposite end of these NHCs, we prepare very stable self-assembled monolayers of diamondoids on metal substrates such as gold and silver. Diamondoids are diamond-like cage structures with hydrogen terminations and have excellent electron-emission properties. These have potential applications as field-emission display devices. In this work, we perform quantum mechanical simulations under the frame work of density functional theory (DFT) to reveal the electronic properties of the carbene-based diamondoid SAMs. We focus on the binding possibility, stability and the adsorption sites of these newly formed monolayers on Au/Ag surfaces. We next turn to the investigation of their optical and emission properties in view of their nanotechnological applications.