Atomic clusters — a possible source for novel materials

Geometries of neutral and anionic clusters of AlnK and Aln (n=1–5,12–14) have been globally optimized at the first principles level using the density functional theory and generalized gradient approximation. The electronic structures and electron affinities of these clusters clearly illustrate that the bonding of K with Al13 is different from that in the bulk phase where these elements are immiscible. The observation that two metallic elements Al13 and K are bound by an ionic bond, provides a glimpse into the rich chemistry of atomic clusters. Finally such clusters have been proposed as the building block for materials with unusual combinations of properties.