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Updated: Mar 12, 2026

Facile Preparation of Ultrafine Aluminum Hydroxide Particles with or without Mesoporous MCM-41 in Ambient Environments
Published on: May 11, 2017
Structure and stability of neutral Al-Mg nanoclusters up to 55 atoms
Mateus A M Paiva1, Bárbara M T C Peluzo1, Jadson C Belchior2
1Departamento de Química, Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, (30421-169) Belo Horizonte, Minas Gerais, Brazil. brenogalvao@gmail.com.
Abstract:
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.
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