Atomic Relaxation and Vibration Properties of the Cu(111)–(√3 × √3)R30°–Cr Surface

Abstract

The structural and vibration properties of the (√3 × √3)R30°–Cr adsorption structure on the Cu(111) surface and the Cu(111)–(√3 × √3)R30°–Cr two-dimensional alloy incorporated into the S – 1 substrate layer are studied using the tight binding approximation. Surface relaxation is discussed along with the dispersion of surface phonons and the local density of vibration states of adatoms and substrate atoms. It has been demonstrated that the presence of chromium atoms modifies the structural and vibration characteristics of the substrate and leads to the appearance of new phonon states in it. The analysis of the entire set of data has shown that the Cu(111)–(√3 × √3)R30°–Cr subsurface two-dimensional alloy is a more stable configuration.