Thermodynamic stability, structural and electronic properties for the C20-nAln heterofullerenes (n = 1–5): a DFT study

DFT calculations are utilized to compare and contrast the substituted aluminum—heterofullerenes, C 20-n Al n (with n  = 1–5) from thermodynamically view point, at density functional theory (DFT). Vibrational frequency analysis confirms that apart from C 15 Al 5 , all studied species are true minima....

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