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DFT study on cysteine adsorption mechanism on Au(111) and Au(110)

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Autori: Luiza Buimaga-Iarinca, Calin G Floare, Adrian Calborean, Ioan Turcu

Editorial: AIP Conference Proceedings - Processes in Isotopes and Molecules (PIM 2013), 1565, p.29, 2013.


Periodic density functional theory calculations were used to investigate relevant aspects of adsorption mechanisms of cysteine dimers in protonated form on Au(111) and Au(110) surfaces. The projected densities of states are explicitly discussed for all main chemical groups of cysteine, i.e. the amino group (NH2), the thiol group (SH) and the carboxylic group (COOH) to identify differences in adsorption mechanism. Special emphasis is put on the analysis of changes in the electronic structure of molecules adsorbed on Au(111) and Au(110) surfaces as well as the accompanying charge transfer mechanisms at molecule-substrate interaction.

Cuvinte cheie: DFT, cisteina, adsorbtie // DFT, cysteine, adsorption