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PreprintCC BY-NC-NDChemRxiv

Facet Selective Adsorption and Mobility of Anthracene Based Nanocars on Gold Surfaces

  • Kush Kumar1,2
  • Miteshkumar Moirangthem1,2
  • Santosh Kumar Meena1,2
  1. 1Department of Chemical Engineering
  2. 2Indian Institute of Technology Ropar
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Abstract

Atomistic molecular dynamics simulations of anthracene-based nanocars (ANTH-R; R= H, Me, Cl) on Au(100) and Au(111) facets in explicit water, investigating the combined effects of facet crystallography, substituent chemistry, and solvation previously unexplored. Binding free energies reveal stronger adsorption on Au(111): ANTH-Me > ANTH-Cl > ANTH-H, with diffusion suppressed upto 100 fold on Au(111). Substituent chemistry influences adsorption geometry and create varied transport regimes providing design principles for nanocar motion under realistic conditions.

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Cite

BibTeXRIS
BibTeX
@misc{kumar2026facet,
  title = {{Facet Selective Adsorption and Mobility of Anthracene Based Nanocars on Gold Surfaces}},
  author = {Kush Kumar and Miteshkumar Moirangthem and Santosh Kumar Meena},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008484/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008484/v1},
  note = {CC BY-NC-ND},
}
RIS
TY  - UNPB
TI  - Facet Selective Adsorption and Mobility of Anthracene Based Nanocars on Gold Surfaces
AU  - Kush Kumar
AU  - Miteshkumar Moirangthem
AU  - Santosh Kumar Meena
PY  - 2026
DA  - 2026/09/08
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008484/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008484/v1
AB  - Atomistic molecular dynamics simulations of anthracene-based nanocars (ANTH-R; R= H, Me, Cl) on Au(100) and Au(111) facets in explicit water, investigating the combined effects of facet crystallography, substituent chemistry, and solvation previously unexplored. Binding free energies reveal stronger adsorption on Au(111): ANTH-Me > ANTH-Cl > ANTH-H, with diffusion suppressed upto 100 fold on Au(111). Substituent chemistry influences adsorption geometry and create varied transport regimes providing design principles for nanocar motion under realistic conditions.
ER  -