On the Ground State Structure of Adsorbed Monolayers: Can One Find them by Monte Carlo Simulation?

摘要: While the classical ground state structure of an atomic monolayer adsorbed at a noncorrugated perfectly flat substrate trivially is triangular lattice, spacing being minimum interatomic potential, nontrivial structures occur on corrugated substrates. This problem exemplified for (100) face face-centered cubic crystal, varying both density and strength potential due to surface. Increasing beyond that commensurate c(2 x 2) structure, incommensurate patterns become stable with “heavy” walls (HW) oriented along diagonals [including “crossing heavy walls” (CRHW) phase]. It shown slow cooling Monte Carlo simulations end up by frozen-in metastable irregular domain patterns, however. States lower energy can be found relaxation suitably chosen regular patterns.