Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
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...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2012 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/8669 |
| Acceso en línea: | http://hdl.handle.net/10256/8669 |
| Access Level: | acceso embargado |
| Palabra clave: | Hidrocarburs aromàtics policíclics Polycyclic aromatic hydrocarbons Funcional de densitat, Teoria del Density functionals |
| Sumario: | 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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