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We present a multi-scale Monte Carlo study of the oxidation of the Cu(100) surface based on the Bortz–Kalos–Lebowitz model with the equilibrium energetics obtained from ab initio calculations. The radial and island size distribution functions are examined and Cu–O structures are analyzed at different temperatures and coverages. We concentrate on the coverages of 0.3 monolayer O or less, with variable...
Geometry optimization of benzene on Cu(110) results in two possible stable chemisorbed structures; an inverted boat, quinoid, conformation which probably is produced via a reaction involving a barrier, and a planar carbon ring structure with the hydrogens flipping upwards, which is only 4kcalmol -1 less stable. We carry out quantum chemical calculations of X-ray spectroscopies for benzene...
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