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Evolution Of The Electronic Structure Of Be Clusters, V. Cerowski, B. K. Rao, S. K. Khanna, P. Jena, Soh Ishii, Kaoru Ohno, Yoshiyuki Kawazoe

Physics Publications

Using a modified symbiotic genetic algorithm approach and many-body interatomic potential derived from first principles, we have calculated equilibrium geometries and binding energies of the ground-state and low-lying isomers of Be clusters containing up to 41 atoms. Molecular-dynamics study was also carried out to study the frequency of occurrence of the various geometrical isomers as these clusters are annealed during the simulation process. For a selected group of these clusters, higher-energy isomers were more often found than their ground-statestructures due to large catchment areas. The accuracy of the above ground-stategeometries and their corresponding binding energies were verified by carrying out …