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

Literature Information

Publication Date 2012-08-24
DOI 10.1039/C2CP42210G
Impact Factor 3.676
Authors

Jordi Poater, Eduard Matito, Miquel Solà


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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