Simple Model for Corrugation in Surface Alloys Based on First-Principles Calculations

Abstract

The structural stability of M/Ag(111)–3×3R30° surface alloys is systematically investigated by using first-principles calculations, where M is a member of group III (B, Al, Ga, In, Tl), IV (C, Si, Ge, Sn, Pb), and V (N, P, As, Sb, Bi) elements. We focus on the corrugation parameter d which is determined by the height of the M atom from the Ag atom in the plane of the top-most atom, and the relation between atomic radii and corrugations in M/Ag(111) is obtained. The tendencies of the corrugation parameter d can be understood by using a simple hard spherical atomic model. We introduce a new type of atomic radii determined by the corrugation in surface alloys, surface alloy atomic radii, which can be useful for rapid predictions of the structures of surface alloys, not only for M/Ag (111)–3×3R30° systems but also for other surface alloys.

Keywords

• first-principles calculation
• surface alloys
• corrugation
• atomic radii