Thermodynamic stability, structural and electronic properties for the C_20-nAl_n heterofullerenes (n = 1-5): a DFT...

DFT calculations are utilized to compare and contrast the substituted aluminum-heterofullerenes, C_20-nAl_n (with n = 1-5) from thermodynamically view point, at density functional theory (DFT). Vibrational frequency analysis confirms that apart from C₁₅Al₅, all studied species are true minima. Considering the optimized geometries shows that all heterofullerenes are isolated-pentagon cage and none collapse to open deformed as segregated structure. The highest binding energy (5.56 eV/atom) and absolute heat of atomization (3323.68 kcal mol^-1) reveals open-shell C₁₉Al₁ as the most stable thermodynamic heterofullerene. The most NICS (0) (isotropic and anisotropic parameters, -49.58 and - 46.47 ppm, respectively) introduces closed-shell C₁₈Al_2-2 as the most aromatic structure. Also, closed-shell C₁₆Al_4-1 heterofullerene emerges with the most polarizability (307.71 a.u.) and hence activity to interact with the surrounding polar species. The lowest and the highest charge transfer on the surfaces of C₂₀ and C₁₆Al_4-2 without weak Al-Al bond, as the worst and the best candidate, respectively, provokes further investigation on impossible and possible application for hydrogen storage, respectively. We wish that the present survey will stimulate new experiments.