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, 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.
Departamento 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.
Mateus A M
MA
Paiva
Departamento 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.
Bárbara M T C
BM
Peluzo
Departamento de Química-ICEx, Universidade Federal de Minas Gerais, Av. Antônio Carlos 6627, Pampulha, (31.270-901) Belo Horizonte, Minas Gerais, Brazil.
Jadson C
JC
Belchior
Departamento 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.
Breno R L
BR
Galvão