Structural and electronic properties of stable Lin (n=2–10) clusters: A density functional study

Structure and relative stability of Lin clusters for n=1–10 were investigated using density functional methods based DMol3 program. The structures of Li clusters were determined in terms of Li–Li bond length and the results are in very good agreement with experimental values. Stability of the clusters was determined from their relative energy values binding energies and second difference energy. We also determined fragmentation energy of each size of cluster. We arrived at some interesting result like the transition of Lin from 2-dimension to 3-dimension for a particular value of n and also the variation of HOMO–LUMO gap with cluster size. Many structures are characterized for the first time in this work.