The structure of electrodeposits – a computer simulation study

A new method for the study of the molecular dynamics of electrochemical systems is presented, which explicitly contains the electrode potential. It is based on a combination of ordinary molecular dynamics, stochastic dynamics, and a grand-canonical ensemble. The method is tested for the deposition of silver on Au(111), and is found to represent the potential dependence of this process well. Application to the deposition of nickel on Au(111) reveals extensive surface alloying, while during the deposition of nickel on Pt(111) an atomic exchange between the two metals occurs only at step edges.