Theoretical study of the structures and stabilities of AlCn, AlC, and AlC (n = 1–7) monocyclic clusters

Abstract

AbstractA theoretical study of the AlCn, AlC and AlC (n = 1–7) monocyclic clusters has been carried out. Predictions for their electronic structures, dipole moments and vibrational frequencies have been made at the B3LYP/6‐311G(d) and B3LYP/6‐311+G(d) levels. For the AlCn monocyclic clusters the ground state is found to be a doublet in all cases, whereas all corresponding cations have singlet ground states. In the case of the anionic clusters, singlet states are favored up to n = 5, whereas triplet ground states are found for clusters with more carbon atoms. An even–odd parity effect, with n‐even clusters being more stable than n‐odd ones, is found for both the neutral and anionic species, whereas in the case of the cations there is no clear alternation in stability. It is in general observed that n‐even clusters have higher electron affinities and ionization potentials than n‐odd species. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004