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

Year: 2026

Type: preprint

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.

Source: ChemRxiv

DOI: 10.26434/chemrxiv.15008484/v1

Authors: Kush Kumar, Miteshkumar Moirangthem, Santosh Kumar Meena

Institution: Indian Institute of Technology Ropar

Language: English

Topic: Surface Chemistry and Catalysis

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: Arthritis National Research Foundation, National Research Foundation, Department of Science and Technology, Ministry of Science and Technology, India, Indian Institute of Technology Ropar, Science and Engineering Research Board

Awards: G1062786212, G6625085623, G7330633165

OpenAlex ID: W7211957684

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