Structure and dynamics of water at the Pt(111) interface: Molecular dynamics study

Abstract

We prescribe an analytical form of the interaction potential between rigid water and a rigid platinum metal surface, which takes into account the surface symmetry and corrugation. Using this potential we perform a molecular dynamics computer simulation on water lamina restricted by two Pt(111) surfaces and investigate the structure and dynamics of water at the Pt interface. At 300 K the water layer adjacent to the metal surface displays solid-like properties. Patches of ice-like structure embedded in this layer are observed in the simulation. The next two layers of water display ordering similar to ice-I. Beyond these three layers the structure and dynamics of water are bulk-like.