Abstract
In the present work, a computational study of the Coulomb explosions of atomic metal clusters of the type X82+ was carried out, X = (Li-Cs). The work was done within the Kohn-Sham methodology using the Born-Oppenheimer molecular dynamics approximation. The dominant fission channels were established and the electron bonding patterns were analyzed with the help of the Electron Localization Function (ELF). A simple theoretical model was developed to understand and describe, in a qualitatively way, the main physical mechanism involved in the fission of these multicharged clusters. It has been found that the most possible fragments after explosion are the same considering the dynamics or the thermodynamics results. The bonds breaking and formation are well depicted by the ELF, and the main physical effects are well described by the developed model.
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