Theoretical study on adsorption and diffusion of N atoms on Cu low-index surface

✍ Scribed by Zhao-Yu Diao; Xiao-Ming Zhang; Ze-Xin Wang; Ling-Li Han

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 603 KB
• Volume: 22
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.20040221103

✦ Synopsis

Abstract

The adsorption and diffusion of N atoms on the three low‐index Cu planes were studied using 5‐parameter Morse potential (5‐MP) method, and the best theory‐experiment agreement was obtained. N atom of Cu(100) surface sit on the fourfold hollow site with the vertical height of 0.018 nm closely coplanar with the topmost copper layer, and the four CuN bond lengths are 0.182 nm and the fifth CuN distance is 0.199 nm. For Cu(111) system, the existence of aberrant Cu(100) reconstructed structure is approved at higher coverage, and at low coverage the structure is almost an ideal Cu(111) surface structure. With respect to Cu(110) system, the N atoms are adsorbed at LB and H~3~ sites, not at SB site. The diffusion passage and diffusion barrier of adsorbed N atoms were also studied.