Physics – Atomic and Molecular Clusters
Scientific paper
2003-09-25
Physics
Atomic and Molecular Clusters
18 pages including 9 figures. Submitted to PRA
Scientific paper
10.1103/PhysRevA.70.023204
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$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, 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.
Chacko Sajeev
Kanhere Dilip. G.
Paranjape V. V.
No associations
LandOfFree
Evolution in the structural and bonding properties of Aluminum-Lithium clusters does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Evolution in the structural and bonding properties of Aluminum-Lithium clusters, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Evolution in the structural and bonding properties of Aluminum-Lithium clusters will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-56307