A pseudoatom theory for the structure of the liquid-metal–vapour interface. Computer simulation studies

Abstract

We present a pseudoatom theory for the structure of the surface of a simple liquid metal. Our theory is based on an approximation to the effective Hamiltonian for the classical pseudoatoms, and we determine the surface density profile by Monte Carlo simulation. In contrast to earlier work, we find stable density oscillations, with spacing about one atomic diameter, extending several layers into the bulk liquid. We ascribe this effect to the variation in the surface zone of the “structure-independent” energy in the effective Hamiltonian.