Ab initio diffusion quantum Monte Carlo study of the structural and electronic properties of small Lithium-Chloride LinCl (0,1+) (n=1-7) clusters

Superalkali metal clusters as the potential building blocks of nanostructured materials have excellent nonlinear optical properties. In the present study, the structural and electronic properties of small LinCl ((0,1+)) (n = 1-7) clusters are investigated by the diffusion Monte Carlo method for the first time. We calculate the total ground state energy, ionization potential, binding energy, dissociation energy, and second difference in energy. We also analyze the contribution of electron correlation effects to the electron properties of the clusters. The DMC results of ionization potentials are more consistent with the experimental values. In addition, there is an odd-even alternation phenomenon that Li3Cl, Li5Cl, and Li7Cl are more stable, while Li2Cl+, Li4Cl+, and Li6Cl+ are more stable. The successful application of the quantum Monte Carlo (QMC) method on the small LinCl ((0,1+)) (n = 1-7) clusters implies that QMC may serve as a feasible tool to investigate the electronic properties of other superalkli metal clusters.

Automated summary

Superalkali metal clusters have excellent nonlinear optical properties and could be potential building blocks of nanostructured materials. In this study, the diffusion Monte Carlo method was used to investigate the structural and electronic properties of small LinCl ((0,1+)) (n = 1-7) clusters for the first time. The results show that the ionization potentials calculated using DMC are in better agreement with experimental values, and an odd-even alternation phenomenon was observed.