An Effective Pseudopotential for Modeling Gold Surface Slabs for Ab Initio Simulations

Molecule/metal interfaces: An effective 1 e− Au pseudopotential has been developed and used in conjunction with the standard 11 e− pseudopotential to model bulk-surface slabs. Ab initio molecular dynamics simulations of methylthiolate (MT) molecules on Au(111) surfaces reveal no loss of accuracy when the new pseudopotential is employed. The figure shows the optimized structure of MT adsorbed on the on-top site of Au(111).