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Issue 43, 2012
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Molecular structures of M2N22− (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm

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Abstract

Al42− 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 M2N22− (M and N = B, Al, and Ga) clusters, with special emphasis devoted to the cis (C2v) and trans (D2h) 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.

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

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Article information


Submitted
30 Jun 2012
Accepted
21 Aug 2012
First published
24 Aug 2012

Phys. Chem. Chem. Phys., 2012,14, 14850-14859
Article type
Paper

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

R. Islas, J. Poater, E. Matito and M. Solà, Phys. Chem. Chem. Phys., 2012, 14, 14850
DOI: 10.1039/C2CP42210G

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