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 A, 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
