| Abstract
| - Density functional calculations are implemented to study the interaction of CO, H, and C with a sequential growth of Cu clusters with a special structure (5 ≤ n ≤ 140, where n is the number of atoms). The cohesive energy Ec and average bond length dave of the relaxed Cu clusters increase monotonically as the layer number of the clusters l increases. The adsorption energy Ead values have a sequence of C/Cu < H/Cu < CO/Cu (adsorbate/substrate). The Ead(l) functions are found to be parabola-like for all adsorption systems, with the maximum values at l = 5−6 where dave ≈ 2.56 Å, which is approximately equal to the atomic distance of Cu in bulk crystals. The binding strength between the adsorbate and substrate, or −Ead(l), is inversely proportional to their corresponding bond length d.
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