A computational investigation on the correlation of structure, stability, and reactivity of neutral and charged mono- and di-aluminium doped linear carbon chains (Al1,2C¬1-7)
Abstract:The structure, stability, and reactivity of mono- and di-aluminium substituted carbon clusters Al1,2C1-70, ± were computationally investigated at the B3LYP-D4/def2-TZVPP level of theory. The linear/quasi-linear structures of the clusters were found to be the most stable isomers, except AlC20,+. The calculations on various energy parameters, such as the binding energy, dissociation reaction energy, and second-order difference of energy, were performed for the investigation. Based on the binding energy values, a… Show more
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