Predicting stability limits for pure and doped dicationic noble gas clusters undergoing coulomb explosion: A parallel...

Area of Science:

• * Computational physics and physical chemistry.
• * Atomic and molecular cluster science.

Background:

• * Understanding the behavior of dicationic clusters is crucial for atomic physics.
• * Coulomb explosion is a key phenomenon in charged atomic clusters.

Purpose of the Study:

• * To investigate Coulomb explosion in homogeneous (Ar, Xe) and mixed (Ar-Xe) dicationic clusters.
• * To determine the critical size for fragmentation and the effect of composition on this limit.
• * To analyze fragmentation patterns and charge distribution effects in mixed clusters.

Main Methods:

• * Replica exchange Monte Carlo simulations, specifically Parallel Tempering.
• * Utilized the Gay and Berne potential energy surface for accurate simulations.
• * Studied clusters of varying sizes and compositions, including different charge distributions.

Main Results:

• * A cutoff size was identified below which clusters fragment due to Coulomb explosion.
• * Pure Ar clusters fragment below ~95 atoms, pure Xe below ~55 atoms.
• * Mixed Ar-Xe clusters show a smooth decrease in cutoff size with increasing Xe content, from ~95 to ~55 atoms.
• * Single ionic ejections are the dominant fragmentation pathway.

Conclusions:

• * The study reveals a predictable relationship between cluster composition and Coulomb explosion susceptibility.
• * The smooth progression of the cutoff size in mixed clusters is a significant finding.
• * Charge distribution influences fragmentation, with single ionic ejections being favored.