Adatom pair distribution up to half coverage: O-Pd(100)

摘要: Abstract The superposition approximation and the Born–Green–Yvon (BGY) equation allows calculation of pair distributions in thermal equilibrium from potentials. A 2-d variant can be used to derive adatom arbitrary analytical As practical example substrate mediated elastic interactions, fitted previously first principles (FP) calculations, are O-Pd(100). evaluation method utilizes particle-hole symmetry interaction lattice gas Hamiltonian. nonlinear BGY-type integral is solved numerically up half coverage using power series expansion coverage. resulting pair- three-body analyze short-range order adatoms. Monte Carlo (MC) simulation was performed parallel compare current model with established methods. MC derived fit well those found model, except high region. Fourier transformed correlations compared experimental LEED spot data provide additional insight. Due significant attraction predicts formation 3rd 4th nearest neighbors (n.n.) at small n.n. chains. long range adatoms like a p(2 × 2) not but glassy structure proposed as also indicated by configurations. assumed contain fluctuations explaining broad spots 0.25 monolayer assumptions limitations towards higher coverages discussed open questions formulated.