Comparison of static polarizabilities of Cu-n, Na-n, and Li-n (n <= 9) clusters

This paper presents the first study of static polarizabilities and polariza bility anisotropies of copper clusters up to nine atoms calculated in the f ramework of density functional theory. The calculations were of all-electro n type and have been performed by using a finite field approach implemented in the density functional program A LLCHEM. A newly developed first-order field induced copper basis set for density functional calculation was emplo yed. A gradient-corrected exchange-correlation functional has been used. Al l cluster structures were fully optimized. The calculated polarizabilities of copper clusters are compared with experimental polarizabilities of sodiu m and lithium clusters. This comparison shows that the size dependency of t he static polarizabilities per atom of copper clusters posseses the same tr end as that observed in sodium clusters. However, the absolute polarizabili ties of the copper clusters are considerably smaller as those of the sodium clusters. (C) 2000 American Institute of Physics. [S0021- 9606(00)31130-8] .