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

TL;DR

This study uses Monte Carlo simulations to analyze the phase behavior of alkali metal adsorption on W(112), revealing the importance of long-range interactions and thermal fluctuations in forming stable chain structures.

Contribution

It introduces a detailed Monte Carlo analysis of a lattice gas model including long-range interactions, showing how truncation affects phase diagrams and identifying stable chain structures.

Findings

Long-range interactions significantly influence phase stability.

Defected phases can exist at high temperatures.

Stable chain structures like (9*1) and (6*1) are identified at low temperatures.

Abstract

The lattice gas model for adsorption of alkaline elements on W(112) surface is studied by Monte Carlo simulations. The model includes dipole--dipole interaction as well as long-range indirect interaction. The numerical results show that truncation of the indirect interaction even at 200$\AA$ may change a phase diagram, i.e., new phases containing domain walls might occur. It is demonstrated that a defected phase can exist at high temperatures even if it is not stable at T=0. The phase diagram for Li/W(112) is constructed and long periodic chain structures (9*1), (6*1), (4*1), (3*1), and (2*1) are found to be stable at low temperatures. Role of thermal fluctuation is discussed by comparison of Monte Carlo results with mean field approximation results.