화학공학소재연구정보센터
Journal of Chemical Physics, Vol.115, No.5, 2165-2177, 2001
Theoretical study of the structure of silver clusters
Neutral silver cluster isomers Ag-n (n=2 to 12) were studied by Kohn-Sham density functional theory. There is a strong even-odd oscillation in cluster stability due to spin subshell closing. Nearest-neighbor interatomic distances do not evolve continuously from the diatomic (2.53 Angstrom) to the bulk (2.89 Angstrom). After adding an empirical correction to the calculated values, we estimate that they are always near 2.68 Angstrom for 3 less than or equal ton less than or equal to6, and near 2.74 Angstrom for 7 less than or equal ton less than or equal to 12. We find several low-energy isomers at all cluster sizes larger than seven atoms with one exception: Ag-10 has a D-2d twinned pentagonal bipyramid isomer predicted to be 0.20 eV more stable than any other isomer. The ellipsoidal jellium model predicts rather well the shapes of stable silver clusters. Other models (extended Huckel, empirical potential) fail to reproduce the energy ordering of cluster isomers. The structural attributes of low-energy silver cluster isomers Ag-n (n greater than or equal to7) are, in decreasing order of importance: a high mean coordination; a shape that conforms to the ellipsoidal jellium model; and uniformity in atomic coordinations.