Layered structure of Lennard-Jones particle systems confined in a step-shaped gap

• Main Author: Norio Inui
• Format: Article
• Language: English
• Published: AIP Publishing LLC 2019-07-01
• Series: AIP Advances
• Online Access: http://dx.doi.org/10.1063/1.5096804

We investigate changes in the layered structure of particles confined between flat and step-shaped substrates. Using the Monte Carlo method, the density profiles of argon atoms interacting through a Lennard-Jones potential near a silicon step are calculated for different separation distances. Two different layered structures parallel to the surface of the substrate are observed far from the edge; the transition between the structure takes place within an interval of approximately 1 nm from the edge of the step. The particle distribution in the transition region reflects the formation of additional layers parallel to the contour of the Lennard-Jones potential generated near the edge. Although spatial changes in the layered structure of the nearest layer to the flat substrate across the step edge are small, they induce a non-uniform force on the substrate. If the substrate is flexible, the generated force acts to bend the substrate near the edge. The dependence of the layered structure on the temperature and the density is also evaluated.