Coulomb Explosion of Multi-charged Atomic Alkaline Metal Clusters

Abstract

In the present work, a computational study of the Coulomb explosions of atomic metal clusters of the type X 8 2+ 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.

Metalloborospherenes with a Stabilized Classical Fullerene-like Borospherene B40 Act as Nonlinear Optical Switches, Electron Reservoirs, Molecular Capacitors, and Molecular Reactors

“…For special Coulomb explosion, multicharged atomic alkaline metal clusters fissured by the Coulomb explosion of conspecific ions have been researched . As an example of early stages of the reaction of alkali metals with water, the generalized Coulomb explosion leads to a separation between a metal ion and an electron .…”

“…For special Coulomb explosion, multicharged atomic alkaline metal clusters fissured by the Coulomb explosion of conspecific ions have been researched. 93 As an example of early stages of the reaction of alkali metals with water, the generalized Coulomb explosion leads to a separation between a metal ion and an electron. 94 Analogously, the generalized Coulomb explosion causes the separation between metal ions and valence electrons under a strong negative electric field in the B 40 26− cage.…”