Density functional study of bromine-doped lithium clusters

The geometrical structures, stabilities and electronic properties of LinBr (n = 1–8) clusters were investigated within the density functional theory. The impurity bromine atom enhances the stability of lithium clusters, however the stability decreases as the cluster size grows up. From the second order energy difference, dissociation energy and gapHL, the odd number clusters are more stable than the even number clusters, but LiBr is the most stable one. The bromine atom also modifies the ground state geometry of lithium clusters other than Li4 and the geometry transition takes place from 2-D to 3-D at Li6Br. In addition, the average bond length of Li–Br in the structures depends on the coordination number of bromine atom.