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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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2016-11, Vol.18 (46), p.31579-31585
Hauptverfasser:	Paiva, Mateus A M, Peluzo, Bárbara M T C, Belchior, Jadson C, Galvão, Breno R L
Format:	Artikel
Sprache:	eng
Schlagworte:	Aluminum Density functional theory Descriptions Energy gap Energy use Mathematical analysis Nanostructure Structural stability
Online-Zugang:	Volltext
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