Structure of liquid Ga and the liquid-vapor interface of Ga

Abstract

This paper describes a quantitative comparison of the predicted and observed structure in the liquid-vapor interface of a metal. We report the results of a theoretical study of the structure of the liquid-vapor interface of Ga, based on self-consistent quantum Monte Carlo simulations using a pseudopotential representation of the electron-ion and the ion-ion interactions. The single-particle density distribution along the normal to the interface is predicted to display stratification, with a spacing of about an atomic diameter and the amplitude of the density oscillations decaying to zero after about a four-layer penetration into the bulk liquid. The pair structure function in the plane of the liquid-vapor interface is predicted to be essentially the same as that in the bulk liquid. The qualitative and quantitative character of these predictions are in very good agreement with the results of recent experimental studies.