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Volume 44 All articles Published: 18 July 2021 Article ID 0212
PAWAN CHETRI BIJIT BORA TAPAN KUMAR BAISHYA
Minimized structures obtained for $Li_n$ (lithium) clusters (
n = 2–10) using DFT-based DMol$^3$ program (Chetriet al 2013Physica 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 (wheren is any real number) at a very low computational power.
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Bulletin of Materials Science
Volume 46, 2023
All articles
Continuous Article Publishing mode
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Bulletin of Materials Science | News
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Dr Shanti Swarup Bhatnagar for Science and Technology
Posted on October 12, 2020Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020 -
Editorial Note on Continuous Article Publication
Posted on July 25, 2019Click here for Editorial Note on CAP Mode
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