Simulation of adsorbate-induced faceting on curved surfaces

TL;DR

This paper uses Monte Carlo simulations to study how adsorbate-induced faceting on curved surfaces varies with temperature and curvature, revealing phase transitions and morphological changes.

Contribution

It applies a solid-on-solid model to spherical surfaces, demonstrating temperature-dependent faceting behavior and a reversible phase transition.

Findings

Morphology depends on annealing temperature

A reversible phase transition exists between faceted and spherical surfaces

Transition temperature increases with surface curvature

Abstract

A simple solid-on-solid model, proposed earlier to describe overlayer-induced faceting of bcc(111) surface, is applied to faceting of spherical surfaces covered by adsorbate monolayer. Monte Carlo simulation results show that morphology of faceted surface depends on annealing temperature. At initial stage surface around the [111] pole consists of 3-sided pyramids and step-like facets, then step-like facets dominate and their number decreases with temperature, finally a single big pyramid is formed. It is shown that there is reversible phase transition at which faceted surface transforms to almost spherical one. It is found that temperature of this phase transition is an increasing function of surface curvature. Simulation results show that measurements of high temperature properties performed directly and after fast cooling to low temperature lead to different results.