First principles study of inter-nitrogen interaction energy of Cu(100)-c(2 x 2)N surface

摘要

Effective interaction energy among nitrogen atoms on Cu(100)-c(2 x 2)N surface was obtained by a density functional plane-wave pseudopotential calculation. For efficient calculation of metallic systems, a preconditioning method for the local potential in self-consistent field iteration was proposed. Attractive interaction energy among nitrogen atoms consistent with a high temperature STM experiment was obtained. (C) 2002 Wiley Periodicals, Inc. [References: 10]