Structure and stability of neutral Al-Mg nanoclusters up to 55 atoms

The geometries of aluminum-magnesium nanoalloys are explored using a genetic algorithm applied to the Gupta potential function and tuned to search for the 10 lowest energy minima for each cluster size and composition. Each structure is re-optimized using density functional theory calculations, allow...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-11, Vol.18 (46), p.31579-31585
Main Authors: Paiva, Mateus A M, Peluzo, Bárbara M T C, Belchior, Jadson C, Galvão, Breno R L
Format: Article
Language:English
Subjects:
Aluminum
Density functional theory
Descriptions
Energy gap
Energy use
Mathematical analysis
Nanostructure
Structural stability
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Summary:The geometries of aluminum-magnesium nanoalloys are explored using a genetic algorithm applied to the Gupta potential function and tuned to search for the 10 lowest energy minima for each cluster size and composition. Each structure is re-optimized using density functional theory calculations, allowing both a classical and quantum analysis of the system. Average binding energies, excess energies and HOMO-LUMO gaps are calculated. Differences between classical and quantum descriptions are discussed. The results reveal structures that are particularly stable, and a discussion on magic numbers of valence electrons is presented.
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp05605a