Using a tight-binding molecular-dynamics method, optimized structures of icosahedral and cuboctahedral CuN (N = 55, 147, and 309) are obtained. By comparing the total-energies of these optimized copper clusters, it is shown that icosahedral copper clusters are more stable. The cluster size dependence of the interatomic distances agrees well with the results of EXAFS experiments. 3d-band evolution from Cu55 to fcc bulk copper is also discussed in the light of previously reported ultraviolet photoelectron spectra.
ASJC Scopus subject areas