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Abstract
A computational study on the stability of neutral, singly and doubly negatively charged aluminium clusters Aln z, with n = {13, 18, 23, 39, 55}, and z = {0, -1, -2} is presented.
Estimates of electron affinities (EA) were computed with
(i) all-electron quantum-mechanical calculations with full
geometry optimization on Aln z, with n = {13, 18, 23, 39,
55}, and z = {0, -1, -2}, using the Perdew-Burke-Ernzerhof
(PBE) gradient-corrected functional within Density Functional
Theory (DFT) and (ii) Charged Conducting-Sphere Model with and without Coulomb barrier and tunnelling corrections. If a positive value for the second electron affinity of the cluster is considered to be the sole criterion for the production and experimental observation of dianionic aluminium clusters, then the predicted minimum cluster size (i.e. the number of atoms) is n ∼ 23 and n ∼ 32 from the all-electron computations and the charged conducting-sphere model, respectively.