‘‘Magic’’ vicinal surfaces stabilized by reconstruction

Abstract

We have studied the structure and surface energetics of vicinals of Au(100) and Au(111), using a well-tested many-body force model for gold and molecular dynamics. Surface reconstruction by in-plane contraction—known to occur on Au(100) and Au(111)—takes place on terraces between steps, causing the appearance of particularly favored ‘‘magic’’ orientations whenever the terrace width roughly contains an integer number of reconstruction cells. This phenomenon has implications on the faceting behavior of these surfaces, and explains recent observations of ‘‘locked’’ distances between steps.