Authors : D. K. Jha

Volume/Issue : Volume 11 - 2026, Issue 4 - April

Google Scholar : https://tinyurl.com/y8ssb2vu

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DOI : https://doi.org/10.38124/ijisrt/26apr097

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Abstract : The structural, energetic, and topological properties of a tetranuclear beryllium cluster coordinated by methylimide ligands, Be4N2(CH3)2, were investigated using meta-GGA density functional theory and high-level DLPNOCCSD(T) calculations. The cluster features a distorted diamond-shaped Be4 core bridged by nitrogen atoms with high thermal stability and no imaginary vibrational frequencies. Local Energy Decomposition (LED) reveals a massive interaction energy between cluster fragments (Δ E = -833.58 kcal/mol), primarily driven by electrostatic attraction and significant non-dispersive correlation. Despite high electron localization between Beryllium atoms, topological analysis of the Laplacian of the electron density (∇ 2 ρ) reveals a regime of charge depletion. These results definitively classify the Be–Be and Be–N interactions as possessing substantial charge-shift bond character.

Keywords : Charge-Shift Bonding, Beryllium Clusters Energy Decomposition Analysis (EDA-NOCV), Local Energy Decomposition (LED), DLPNO-CCSD(T), Topological Electron Density Analysis, Laplacian of Electron Density, LOL, Be–Be Interactions.

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