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Theoretical study on adsorption and diffusion of N atoms on Cu low‐index surface
Author(s) -
Diao ZhaoYu,
Zhang XiaoMing,
Wang ZeXin,
Han LingLi
Publication year - 2004
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20040221103
Subject(s) - chemistry , adsorption , copper , diffusion , atom (system on chip) , crystallography , surface diffusion , surface (topology) , analytical chemistry (journal) , thermodynamics , geometry , physics , organic chemistry , chromatography , computer science , embedded system , mathematics
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 CuN bond lengths are 0.182 nm and the fifth CuN 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.