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Missing row reconstruction on three low index surfaces of ten FCC metals
Author(s) -
Zhang JianMin,
Zhang MinYan,
Xu KeWei
Publication year - 2009
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.200800402
Subject(s) - surface reconstruction , energy minimization , surface (topology) , atom (system on chip) , valence (chemistry) , crystallography , surface energy , chemistry , surface structure , materials science , geometry , computational chemistry , mathematics , computer science , organic chemistry , embedded system
With modified embedded‐atom method (MEAM), the surface energies of the perfect and (1×2) missing row structure on (100), (110) and (111) surfaces, and (1×3), (1×4) and (1×5) missing row structure on (110) surface have been calculated for ten FCC metals Pb, Au, Pt, Ir, Ag, Pd, Rh, Cu, Ni and Al. According to the energy minimization, we know that the (1×2) missing row reconstruction cannot be formed spontaneously on (100) and (111) surfaces of all ten FCC metals. However, not only (1×2) but also (1×3) missing row reconstruction can be formed on (110) surface of Au, Pt and Al spontaneously. These are consistent with the experimental results except Al for which the experiment has not been reported. The results are also analyzed in terms of the surface configurations and valence electron structures. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)