Molecular graph theory based study on Lin cluster: a correlation between physical property and topological descriptors

Minimized structures obtained for Lin (lithium) clusters (n = 2–10) using DFT-based DMol3 program (Chetri et al 2013 Physica B 430 7480) were considered for constructing the molecular graph. The constructed molecular graphs are used to calculate the topological descriptors. These topological descriptors provide various real numbers for different structures. The computed results of binding energy per atom, average bond length and total energy for Lin cluster (n = 2–10) are plotted against all the topological descriptors. R–1/2 and M1 are found to be the best descriptors to estimate binding energy per atom, total energy and average bond length. Further, these two descriptors are linked to the change in number of atoms in Lin (n = 2–10) clusters such that a mathematical relations are established between them. This study enables us to calculate binding energy per atom, average bond length and total energy for Lin cluster (where n is any real number) at a very low computational power.