DFT-GGA Calculation of C2H4 and C2H on Pd(110)
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چکیده
where EPd/et, EPd, and Eet are the total energies of the Pd(110)–c(2×2)-ethylene adsorption system, the bare Pd slab and the free ethylene molecule, respectively. The supercell for the calculation had dimensions of a = b = 4.780 Å, c = 19.319 Å, α = β = 90◦, and γ = 70.53◦, and consisted of seven layers of Pd atoms and a vacuum region with a thickFig. 1. Stable adsorption states of c(2×2)-C2H4 on Pd(110): (a) atop [1–10], (b) atop [001], (c) short bridge [1–10], and (d) long bridge [001].
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تاریخ انتشار 2001