Monte Carlo study of linear chain submonolayer structures. Application to Li/W(112)

Abstract

The lattice gas model for adsorption of alkaline elements on W(1 1 2) surface is studied by Monte Carlo simulations. The model includes dipole-dipole interaction as well as long-range indirect interaction. The numerical analysis of ground states shows that truncation of the indirect interaction even at 200 A A may change a phase diagram, i.e., new long-periodic phases might occur. The phase diagram for Li/W(1 1 2) is constructed and chain structures (9 · 1), (6 · 1), (4 · 1), (3 · 1), and (2 · 1) are found to be stable at low temperatures. It is shown that the (4 · 1) phase melts through incommensurate phase. Role of thermal fluctuation is discussed by comparison of Monte Carlo results with mean field calculations.

Energetics of holmium adsorption on Mo(1 1 2) surface

“…To do this it is convenient to use the grand canonical ensemble (GCE) similarly as for lattice gas model [9,27]. The energy of the configuration per substrate unit cell can be written in GCE as E = Â(− E b − ), where minus E b is energy of the configuration per Ho atom and is the chemical potential.…”