Computational Insights on the Structure and Properties of C₂₄, C₁₈B₃N₃, C₁₂B₆N₆ and Their Endohedral Complexes with Alkaline and Earth Alkaline Metals

Abstract

The structural and electronic properties of C_24-2nB_nN_n and M@ C_24-2nB_nN_n (M = alkaline and earth alkaline metals; n = 3 and 6) molecules are studied using density functional theory. It was found that the most interaction is in M@ C_24-2nB_nN_n complexes (M = Be, Mg; n = 3 and 6). The negative nucleus-independent chemical shifts confirm that C_24-2nB_nN_n (n = 3 and 6) cages exhibit aromatic characteristics. The molecular analysis reveals a linear correlation between isotropic polarizability values and HOMO-LUMO gaps energies in stable complexes.

Keywords:

• C₂₄ molecule
• C₁₈B₃N₃ molecules
• C₁₂B₆N₆ molecules
• density functional theory (DFT)
• interaction energies