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...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 74; no. 2; pp. 121 - 130 |
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| Autores principales: | , , , , |
| Formato: | Artículo |
| Publicado: |
De Gruyter
Feb2019
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| Sumario: | 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 increasing atomic number except for n = 3 and X (X = Br, I) atom prefer to occupy the surface site of the host Aln clusters. BrAl7 and IAl7 clusters are the most stable geometries. The HOMO-LUMO energy gap and chemical hardness show an odd-even alternative phenomenon. The charges always transfer from the Al atoms to the X (X = Br, I) atom. Finally, the dipole and polarisability are discussed. |
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