Investigation on the Correlation of Stability, Reactivity, and Struc-tural Properties of C/C2-doped Neutral and Charged Aln (n=2-7) Clusters

The computational investigation on the equilibrium geometries, electronic structures, reactivity, and stability of C/C2-doped Aln0, (n=2-7) clus-ters at B3LYP-D4/def2-TZVPP level of theory. The lowest energy structures of AlnC1,20, clusters are more stable when the carbon atoms are inserted in the aluminium cluster. The stability of the clusters was determined by various parameters such as binding energies, dissociation reac-tion energies, a second-order difference of energy, chemical hardness, ionization energy, and electron affinity. The results show the singlet clus-ter (Al2,4,6C1,2 and Al3,5,7C0-20,) shows greater stability than the doublet clusters (Al3,5,7C0-2 and Al2,4,6C1,20,) followed by triplet clusters (Al2,4,6). The stability of cationic species is less than that of neutral species, but anionic clusters are shown to be more stable than the neutral species. The present study can be significant to know the stability and reactivity of the metal clusters upon carbon doping. Such materials have great importance in combustion, material science, and astrochemical community.