Collect. Czech. Chem. Commun. 1987, 52, 1652-1657

Quantum-chemical analysis of small silver clusters

Grigorii V. Gadiyaka, Yurii N. Morokova and Mojmír Tomášekb

a Institute of Theoretical and Applied Mechanics, Siberian Section, Academy of Sciences of U.S.S.R., 630090 Novosibirsk 90, U.S.S.R.
b The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2, Czechoslovakia


Total energy calculations of three- and four-atomic silver clusters have been performed by the spin-polarized version of the CNDO/2 method to get the most stable equilibrium geometries, atomization energies, and charge and spin distribution on the atoms for three different basis sets: {s}, {sp}, and {spd}. When viewed from the equilateral triangle and square geometries, the last electronic configuration, i.e. the {spd} one, appears to be most stable with respect to the geometrical deformations considered. In this case, the behaviour of the atoms of both clusters resembles that of hard spheres (i.e. close-packing).