Articles written in Bulletin of Materials Science

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


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      Minimized structures obtained for $Li_n$ (lithium) clusters (n = 2–10) using DFT-based DMol$^3$ 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 $Li_n$ cluster (n = 2–10) are plotted against all the topological descriptors. $R_{–1/2}$ and $M_1$ 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 $Li_n$ (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 $Li_n$ cluster (where n is any real number) at a very low computational power.

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