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Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics
Susanna Monti1,2, Vincenzo Carravetta3, Hans Ågren2
1CNR-ICCOM, Institute of Chemistry of Organometallic Compounds, via G. Moruzzi 1, I-56124 Pisa, Italy.
The Journal of Physical Chemistry Letters
|January 6, 2016
Summary
Cysteine anchors to gold via a two-step process: slow physical adsorption followed by rapid chemical adsorption. This study reveals how molecule adsorption stabilizes gold surfaces, confirmed by quantum chemistry and molecular dynamics simulations.
Area of Science:
- Computational chemistry
- Materials science
- Surface science
Background:
- Cysteine-gold interactions are crucial in biosensors and nanotechnology.
- Understanding the anchoring mechanism at the molecular level is essential for optimizing material performance.
