Aluminum nitride nanoclusters play a crucial role in materials science, astrophysics, and plasma physics. We study the AlxNyq+ (x ≥ 1, y ≥ 1 and x + y ≤ 4; q = 0–2) species, for which we determine equilibrium structures, energies, harmonic frequencies, and dipole moments. Due to the pronounced multiconfigurational nature of some of their electronic wave functions, electronic structure calculations were performed using the explicitly correlated multireference configuration interaction method on top of full-active-space self-consistent field calculations. Several new forms were identified, notably for the tetratomics Al3N, Al2N2 and AlN3 and their cations. The current data should help to identify and characterize spectroscopically the AlxNyq+ (x ≥ 1, y ≥ 1 and x + y ≤ 4; q = 0–2) species in astrophysical environments, in the laboratory, and in plasma, and to elucidate the chemical phenomena that occur during the growth of 2D and 3D aluminum nitride.
Tekili et al. (Mon,) studied this question.