High-order commensurate structures of CF4 on Cu(110) from interaction potential calculations

摘要: Potential energy calculations are performed in order to interpret the high-order commensurate (13×18) and (2×18) structures of CF4 layer adsorbed on Cu(110) determined from helium diffraction experiments. We find that most stable geometry at 0 K is a low (2×2) phase containing two molecules which dipod oriented Cu troughs. However, several other configurations close this structure with tilted tripod orientations yield total binding energies per molecule only 10 meV (i.e., less than 5%) weaker. Due lack additional information potential accuracy, we minimization procedure has difficulty discriminating unequivocally between large number unit cell for changes molecular do not sensitively modify cell. In recover experimental propose 18 cell, deduced the...