Atomic clusters - a possible source for novel materials

Geometries of neutral and anionic clusters of AlnK and Al-n (n = 1-5, 12-14 ) have been globally optimized at the first principles level using the dens ity functional theory and generalized gradient approximation. The electroni c structures and electron affinities of these clusters clearly illustrate t hat the bonding of K with Al-13 is different from that in the bulk phase wh ere these elements are immiscible. The observation that two metallic elemen ts Al-13 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. ( C) 2001 Elsevier Science B.V. All rights reserved.