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Updated: Nov 10, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Dynamics of domain boundaries at metal-organic interfaces
Sara Pazoki1, Jordan Frick1, Daniel B Dougherty1
1Organic and Carbon Electronics Lab (ORaCEL) and Department of Physics, North Carolina State University, Raleigh, North Carolina 27695, USA.
Abstract:
Domain boundaries are a determining factor in the performance of organic electronic devices since they can trap mobile charge carriers. We point out the possibility of time-dependent motion of these boundaries and suggest that their thermal fluctuations can be a source of dynamic disorder in organic films. In particular, we study the C8-BTBT monolayer films with several different domain boundaries. After characterizing the crystallography and diversity of structures in the first layer of C8-BTBT on Au(111), we focus on quantifying the domain boundary fluctuations in the saturated monolayer. We find that the mean squared displacement of the boundary position grows linearly with time at early times but tends to saturate after about 7 s. This behavior is ascribed to confined diffusion of the interface position based on fits and numerical integration of a Langevin equation for the interface motion.
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