I want to build unit cells for Pd surface oxide models, but I am not sure how to begin as I am new to using VESTA. On Pd(100), the most stable surface oxide structure is √5x√5 R27o. On Pd(111), the most stable structure involves a √6x√7 arrangement of O atoms with a Pd4O5 stoichiometry. Does anyone have any suggestions for the best way to model such structures? Thank you!
Using ASE you can do this simply. Take a look this link: https://wiki.fysik.dtu.dk/ase/ase/build/surface.html?highlight=surfa Here you can build common surfaces as well as root surfaces.