Theoretical design of stable small aluminium–magnesium binary clusters

Literature Information

Publication Date 2012-09-06
DOI 10.1039/C2CP42015E
Impact Factor 3.676
Authors

Alejandro Vasquez, Elizabeth Florez, Fanor Mondragon, Kelling J. Donald, William Tiznado


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Abstract

We explore in detail the potential energy surfaces of the AlxMgy (x, y = 1–4) systems as case studies to test the utility and limitations of simple rules based on electron counts and the phenomenological shell model (PSM) for bimetallic clusters. We find that it is feasible to design stable structures that are members of this set of small Al–Mg binary clusters, using simple electron count rules, including the classical 4n + 2 Hückel model, and the most recently proposed PSM. The thermodynamic stability of the title compounds has been evaluated using several different descriptors, including the fragmentation energies and the electronic structure of the systems. Three stable systems emerge from the analysis: the Al4Mg, Al2Mg2 and Al4Mg4 clusters. The relative stability of Al4Mg is explained by the stability of the Al42− subunit to which the Mg atom donates its electrons. Here the Mg2+ sits above the aromatic 10 π-electron Al42− planar ring. The Al2Mg2 and Al4Mg4 clusters present more complicated 3D structures, and their stabilities are rationalized as a consequence of their closed shell nature in the PSM, with 10 and 20 itinerant electrons, respectively.

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DOI: 10.1039/AN884090151A

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DOI: 10.1039/B7RP90016C

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DOI: 10.1039/CS97302FX005

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DOI: 10.1039/B7RP90001E

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DOI: 10.1039/CS99726FP009

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DOI: 10.1039/AN884090073A

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DOI: 10.1039/CS99625FX013

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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