Molecular structures of M 2N 2 2- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm

Rafael Islas, Jordi Poater, Eduard Matito, Miquel Solà

Resultado de la investigación: Article

11 Citas (Scopus)

Resumen

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 2N 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 2N 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. This journal is

Idioma originalEnglish
Páginas (desde-hasta)14850-14859
Número de páginas10
PublicaciónPhysical Chemistry Chemical Physics
Volumen14
N.º43
DOI
EstadoPublished - 21 nov 2012

Huella dactilar

genetic algorithms
Isomers
Molecular structure
molecular structure
isomers
Genetic algorithms
gradients
metal clusters
Metals
methodology
Decomposition
decomposition
electronics
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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Molecular structures of M 2N 2 2- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm. / Islas, Rafael; Poater, Jordi; Matito, Eduard; Solà, Miquel.

En: Physical Chemistry Chemical Physics, Vol. 14, N.º 43, 21.11.2012, p. 14850-14859.

Resultado de la investigación: Article

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T1 - Molecular structures of M 2N 2 2- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm

AU - Islas, Rafael

AU - Poater, Jordi

AU - Matito, Eduard

AU - Solà, Miquel

PY - 2012/11/21

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