Evolution of the structural and bonding properties of Aluminum-Lithium clusters

We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin (n=1-11), Al − 2 , Al 2 , Al2Li, Al2Li , and Al6Li8 using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The growth pattern in these clusters is divided in two broad categories: the first one consisting of a bent rhombus of Al2Li2 (n=2-4) and the second one consisting of a pentagonal ring (n=7-9,11). A substantial charge transfer is seen in nearly all clusters with the exception of Al2Li2 where the charge transfer is not significant. In clusters with more than six Al atoms, the eigenvalue spectrum is divided into two groups: a lower group of jellium-like states and a higher group of localized bonds formed through the interaction of the p electrons on each of the Al atoms. Finally, we have discussed the tetravalent behavior of Al atoms arising due to a charge transfer from the Li atoms to the Al atoms. Typeset using REVTEX 1