Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm

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orcId Islas, Rafael​ researcherId Islas, Rafael​ ​ ​
Islas, Rafael
orcId Poater i Teixidor, Jordi​ researcherId Poater i Teixidor, Jordi​ scopusId Poater i Teixidor, Jordi​ ​
Poater i Teixidor, Jordi
orcId Matito i Gras, Eduard​ researcherId Matito i Gras, Eduard​ scopusId Matito i Gras, Eduard​ ​
Matito i Gras, Eduard
orcId Solà i Puig, Miquel​ researcherId Solà i Puig, Miquel​ scopusId Solà i Puig, Miquel​ ​
Solà i Puig, Miquel
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Al-4(2-) was the first discovered sigma + pi aromatic all-metal cluster. In the present work we analyze the molecular structure, relative stability, and aromaticity of lowest-lying isomers of related M2N22- (M and N = B, Al, and Ga) clusters, with special emphasis devoted to the cis (C-2v) and trans (D-2h) isomers of the M2N22- 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 ​
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