The investigation of LinClm (1≤n≤4, 1≤m≤4) clusters

In this study, geometrical structure, stability and electronic properties of LinClm (1≤n≤4, 1≤m≤4) clusters are investigated through Density Functional Theory. From the studies, the clusters of LinClm (n = m) are more stable than the clusters of LinClm (n ≠ m). The average bond length of Li-Cl for the LiCl4, Li2Cl4, Li3Cl4 are longer then other clusters and the length increases depending on the number of chlorine atoms.The dissociation energy value of lithium and also chlorine atom have the higher value comparing the rest of clusters when the lithium and chlorine atoms numbers are equal. This result is in agrement with the gapHL energy value of Li2Cl2, Li3Cl3 and Li4Cl4.