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Zeitschrift für Naturforschung A

A Journal of Physical Sciences

Editor-in-Chief: Holthaus, Martin

Editorial Board: Fetecau, Corina / Kiefer, Claus

IMPACT FACTOR 2016: 1.432

CiteScore 2017: 1.30

SCImago Journal Rank (SJR) 2017: 0.403
Source Normalized Impact per Paper (SNIP) 2017: 0.632

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Volume 74, Issue 2


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

Ming Hui / Qing-Huai Zhao / Zhi-Peng Wang / Shuai Zhang / Gen-Quan Li
Published Online: 2018-11-13 | DOI: https://doi.org/10.1515/zna-2018-0376


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.

This article offers supplementary material which is provided at the end of the article.

Keywords: Density Functional Method; Electronic Properties; Geometrical Structures; XAln (X = Br ,I) Clusters


About the article

Received: 2018-08-06

Accepted: 2018-10-21

Published Online: 2018-11-13

Published in Print: 2019-01-28

Citation Information: Zeitschrift für Naturforschung A, Volume 74, Issue 2, Pages 121–129, ISSN (Online) 1865-7109, ISSN (Print) 0932-0784, DOI: https://doi.org/10.1515/zna-2018-0376.

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