A new lattice-gas model for describing the adsorption-induced surface reconstruction process

• Published in: Surface science 1999-11, Vol.441 (2-3), p.329-343
• Main Authors: Tarasenko, A.A., Nieto, F., Pereyra, V., Uebing, C.
• Format: Article
• Language: English
• Subjects: Computer simulations; Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Phase transitions; Physics; Solid surfaces and solid-solid interfaces; Surface relaxation and reconstruction; Surface structure and topography; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/S0039-6028(99)00798-0

In this work we present a new model for describing the adsorption-induced surface reconstruction process. Different situations can be observed depending on the characteristics of the metal–metal J, adsorbate–adsorbate ϵ and metal–adsorbate λ interactions. Neglecting the adsorbate–adsorbate interactions, an analytical treatment is performed which allows exact solutions for the free energy of the system in each case. We calculate the ground state and, by means of Monte Carlo simulations and finite-size scaling theory, we evaluate the critical temperature as a function of coverage, Tc(θ). The phase diagrams of the model are analysed and compared to experimental findings.