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Isomers and saddle point configurations of small AI clusters

Halicioglu, T.
Pamuk, H.O.
A model potential energy function fitted to high level ab initio results is used for the first time to calculate saddle point configurations and energies between low lying structures of Al4, Al5 and Al6. For these clusters, energy barriers for structural isomerizations were found to vary in height. In general, barriers between high-symmetry equilibrium structures are low indicating that for those cases isomerization reactions in the gas phase may take place at lower temperatures. On the other hand, calculations indicate that barriers between two- and three-dimensional forms are high which may affect the equilibration process in the gas phase.