Minimized structures obtained for Li_n (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 Li_n 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 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.

考虑使用基于 DFT 的 DMol ³程序（Chetri等人2013 Physica B 430 7480）为 Li _n（锂）簇（n = 2-10）获得的最小结构用于构建分子图。构建的分子图用于计算拓扑描述符。这些拓扑描述符为不同的结构提供了各种实数。每个原子的结合能、平均键长和 Li _n簇 ( n = 2-10) 的总能量的计算结果针对所有拓扑描述符绘制。R _–1/2和M ₁ 被发现是估计每个原子的结合能、总能量和平均键长的最佳描述符。此外，这两个描述符与 Li _n ( n = 2-10) 簇中原子数量的变化有关，因此在它们之间建立了数学关系。这项研究使我们能够以非常低的计算能力计算每个原子的结合能、平均键长和 Li _n簇（其中n是任何实数）的总能量。