Effect of doping on suppression of Coulomb explosion in dicationic noble gas clusters

Dicationic noble gas clusters undergo disintegration due to the repulsive force between charged ions, known as Coulomb explosion (CE). However, beyond a certain size limit, the attractive forces suppress the Coulombic repulsion, enabling the clusters to stabilise. We explored the potential energy surface (PES), which incorporates electrostatic interactions (including Coulombic and induced dipole) and the Lennard-Jones potential, using parallel tempering to determine the cutoff limit for suppressing Coulomb explosions (CE) in both pure and doped noble gas clusters. The influence of both homogeneous (i.e. both charge on two bigger atoms) and heterogeneous charge distributions (i.e. two units of charge being centred on one large and one smaller atom) is evaluated for doping applications. The simulations reveal that single ion ejection is the major dissociation pathway below the cutoff limit. Additionally, the cutoff limit smoothly decreases with gradual doping of heavier atoms in both types of charge distribution.