Journal
SURFACE SCIENCE
Volume 514, Issue 1-3, Pages 200-205Publisher
ELSEVIER
DOI: 10.1016/S0039-6028(02)01629-1
Keywords
density functional calculations; scanning tunneling microscopy; diffusion and migration; surface relaxation and reconstruction; surface structure, morphology, roughness, and topography; copper; nitrogen atom
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Cu(1 0 0)-c(2 x 2)N surface was studied by a first-principles calculation. The optimized atomic structure of Cu(1 0 0)-c(2 x 2)N surface had the fourfold symmetry. The calculated diffusion path and the barrier of an isolated nitrogen atom on Cu(1 0 0) surface was the path through the bridge site and 1. 5-1.7 eV, respectively. The scanning tunneling microscope (STM) image of Cu(1 0 0)-c(2 x 2)N surface was simulated in consistent with an STM experiment. Effective interaction energy on this surface among nitrogen atoms was calculated and was found to be attractive one as suggested by experiments. (C) 2002 Elsevier Science B.V. All rights reserved.
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