Molecular Stripe Patterns on Surfaces in the Presence of Long-Range Repulsive Electrostatic Interactions: Monte Carlo Simulations and Mean-Field Theory

Autor(en): Schiel, Christoph
Vogtland, Maximilian
Bechstein, Ralf
Kuehnle, Angelika
Maass, Philipp 
Stichwörter: Chemistry; Chemistry, Physical; Materials Science; Materials Science, Multidisciplinary; Nanoscience & Nanotechnology; Science & Technology - Other Topics
Erscheinungsdatum: 2021
Herausgeber: AMER CHEMICAL SOC
Journal: JOURNAL OF PHYSICAL CHEMISTRY C
Volumen: 125
Ausgabe: 37
Startseite: 20650
Seitenende: 20657
Zusammenfassung: 
Mobile molecules on surfaces can arrange into stripes due to directional attractive interactions such as p-p stacking, hydrogen, or covalent bonding. The structural arrangement of the stripes depends on the underlying substrate lattice and omnipresent long-range electrostatic interactions. To model the impact of the interplay of short-range attractive and long-range interactions on the molecular arrangements, we study a coarse-grained theoretical approach, where the attractive interaction is described by an anisotropic Ising model. As for the long-range electrostatic interaction, we focus on repulsive dipole-dipole interactions. An efficient Monte Carlo algorithm is developed by which even stripe patterns with very long stripes can be equilibrated. Using this algorithm, we assess the limits of a previously developed mean-field theory, which provides analytical predictions for stripe-to-stripe distance and stripe length distributions. This theory allows one to extract interaction parameters by fitting respective distributions to experimental data. We determine the limits of the applicability of the mean-field theory and beyond its limits suggest a combined approach of mean-field analysis and simulations. The power of this approach is demonstrated by applying it to experimental observed stripe pattern of 3-hydroxybenzoic acid (3-HBA) on the calcite (10.4) surface.
ISSN: 19327447
DOI: 10.1021/acs.jpcc.1c06305

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