Intermolecular Interactions, Proton Transfer, and Adatom Rearrangement during Cysteine Dimer Adsorption on Au(111)
Abstract
On nanostructured gold, the binding site of a cysteine dimer can move as it adsorbs. The consequences for intermolecular interactions, proton transfer, and the structure of the surface remain unclear. Here, we investigate cysteine dimers on Au(111) substrates with different adatom arrangements using density functional theory optimizations and Born-Oppenheimer molecular dynamics. The resulting trajectories show that adsorption can bring separated adatoms together into compact or extended structures, while other configurations split an existing adatom pair. These outcomes vary with the initial cysteine motif and intermolecular orientation. Deprotonated mercapto groups in thiolate and unconventional zwitterionic motifs bind directly to adatoms, whereas neutral thiols interact more with the underlying surface and can undergo proton transfer near the defects. COOH · · · COOH contacts persist in many thiolate and unconventional zwitterionic pairs, while other initial contacts rearrange or disappear. In thiolate
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BibTeX
@misc{idris2026intermolecular,
title = {{Intermolecular Interactions, Proton Transfer, and Adatom Rearrangement during Cysteine Dimer Adsorption on Au(111)}},
author = {Aishat Idris and Irina Paci},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15010373/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010373/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Intermolecular Interactions, Proton Transfer, and Adatom Rearrangement during Cysteine Dimer Adsorption on Au(111)
AU - Aishat Idris
AU - Irina Paci
PY - 2026
DA - 2026/10/13
PB - ChemRxiv
DO - 10.26434/chemrxiv.15010373/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010373/v1
AB - On nanostructured gold, the binding site of a cysteine dimer can move as it adsorbs. The consequences for intermolecular interactions, proton transfer, and the structure of the surface remain unclear. Here, we investigate cysteine dimers on Au(111) substrates with different adatom arrangements using density functional theory optimizations and Born-Oppenheimer molecular dynamics. The resulting trajectories show that adsorption can bring separated adatoms together into compact or extended structures, while other configurations split an existing adatom pair. These outcomes vary with the initial cysteine motif and intermolecular orientation. Deprotonated mercapto groups in thiolate and unconventional zwitterionic motifs bind directly to adatoms, whereas neutral thiols interact more with the underlying surface and can undergo proton transfer near the defects. COOH · · · COOH contacts persist in many thiolate and unconventional zwitterionic pairs, while other initial contacts rearrange or disappear. In thiolate
ER -