Accuracy of Cluster Model Calculations for Quasicrystal Surface

Accuracy of the adsorption energy on a quasicrystal surface calculated with density functional theory and cluster models were discussed. Two types various sizes tested to represent fivefold Ag–In–Yb quasicrystal. Some cylindrical clusters caused unnaturally rippled potential surfaces regardless thickness. However, it was confirmed that ripples are disappeared radius 1.4 nm or larger. A similar trend observed even in hemispherical clusters, also their root mean square errors. It concluded both certain size expected give relative within an error 0.15 eV.