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

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.
Authors:
; ; ;  [1]
  1. National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath, 400293 Cluj-Napoca (Romania)
Publication Date:
OSTI Identifier:
22257192
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1565; Journal Issue: 1; Conference: PIM 2013: International conference on processes in isotopes and molecules, Cluj Napoca (Romania), 25-27 Sep 2013; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; CYSTEINE; DENSITY FUNCTIONAL METHOD; DIMERS; ELECTRONIC STRUCTURE; INTERACTIONS; SUBSTRATES