title: Molecular structures of M2N2(2-) (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm.
abstract: Al(4)(2-) was the first discovered σ + π aromatic all-metal cluster. In the present work we analyze the molecular structure, relative stability, and aromaticity of lowest-lying isomers of related M(2)N(2)(2-) (M and N = B, Al, and Ga) clusters, with special emphasis devoted to the cis (C(2v)) and trans (D(2h)) isomers of the M(2)N(2)(2-) clusters. For such purpose, we start by performing the search of the global minimum for each cluster through the Gradient Embedded Genetic Algorithm (GEGA). Energy decomposition analyses and the calculated magnetic- and electronic-based aromaticity criteria of the lowest-lying isomers help to understand the nature of the bonding and the origin of the stability of the global minima. Such methodology should allow guiding future molecular design strategies.
authors.affiliation: Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain. Rafael.Islas.Colina@gmail.com
authors.forename: Rafael
authors.initials: R
authors.lastname: Islas
authors.forename: Jordi
authors.initials: J
authors.lastname: Poater
authors.forename: Eduard
authors.initials: E
authors.lastname: Matito
authors.forename: Miquel
authors.initials: M
authors.lastname: Solà