Insights into the structural evolution and electronic properties of deficient-electron sodium chloride clusters

Abstract

We have explored the structural evolution and electronic properties of cationic sodium chloride (NaCl)+n (n = 1–8) clusters. The global minimum of cationic (NaCl)+n clusters have been extensively searched using CALYPSO method combined with DFT calculations. The structural evolution of (NaCl)+n clusters can be divided into three stages: linear structure, planar ring-like structure and three-dimensional structure. It is worth to note that cuboid structure is more common in the cluster series as the cluster size increases. (NaCl)+4 clusters is identified as "magic number" clusters by means of the relative stabilities analyses. The following chemical bonding analysis indicate that the stability of (NaCl)+ 4cluster mainly comes from the interaction between Na 3s and Cl 3p atomic orbitals.