A Density Functional Theory Study on the Structures and Electronic Properties of XAl (X = Br, I; n = 3-15) Clusters.

The effects of halogen element X (X = Br, I) doping on the geometrical structures and electronic properties of neutral aluminium clusters are systematically studied by utilising the density functional theory calculations. The structures of X-doped clusters show the three-dimensional forms with incre...

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Publicado en:	Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 74; no. 2; pp. 121 - 130
Autores principales:	Ming Hui, Qing-Huai Zhao, Zhi-Peng Wang, Shuai Zhang, Gen-Quan Li
Formato:	Artículo
Publicado:	De Gruyter Feb2019
Materias:	Electronic structure Density functional theory Structural analysis (Engineering) Bromine Band gaps Halogens Atomic number
Acceso en línea:	Ver este registro en EBSCOhost