Identification of Magic Numbers in Homonuclear Clusters: The epsilon(3) Stability Ranking Function

Autor(es)

Fernandes, Gabriel F. S. ^[1] ; Machado, Francisco B. C. ^[1] ; Ferrao, Luiz F. A. ^[1]

Afiliação do(s) autor(es)

^[1] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry A; v. 124, n. 2, p. 454-463, JAN 16 2020.
• Citações Web of Science: 0

Resumo

With the rise of cluster-assembled materials, an index that is able to rank and identify stable clusters or molecules is of great interest in materials sciences and engineering. In the present work, we applied a stability ranking function (epsilon(3)) in nanoclusters formed by simple metals (Na, Mg), main group elements (Al), or transition metals (Ti, Cu). The epsilon(3) function parameters are molecular properties derived from the wave function. These parameters can be divided into kinetic and thermodynamic descriptors, in which the kinetic descriptors are the ionization potential and electronic excitation energy, while the atomization free Gibbs energy is the thermodynamic one. This simple epsilon(3) function was able to identify the possible magic numbers of the studied clusters across the periodic table in a good agreement with previous experimental and theoretical works. (AU)

• Processo FAPESP: 18/22669-3 - Engenharia de Estrutura Eletrônica no design de catalisadores aplicados em motores-foguete a propulsão híbrida
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