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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

Online
ISSN
1865-7109
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Volume 74, Issue 2

Issues

Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters

Ai-Jie Mao / Xiao-Yu Kuang / Hao Cheng / Li-Huan Zhang / Xiao-Rong Cheng
Published Online: 2018-11-16 | DOI: https://doi.org/10.1515/zna-2018-0345

Abstract

A joint investigation based on an unbiased CALYPSO structure searching method and density functional theory calculation is performed to obtain the most stable structures of the neutral and anionic AlnSb (n = 1–16) clusters. The relative stability analysis reveals that the Al3Sb, Al5Sb, Al5Sb and Al14Sb clusters are more stable than their neighbouring clusters. The studies of electronic properties, especially in the consistency of the simulated photoelectron spectra and the experimental results for small clusters, further confirm that the predicted most stable structures are the global minima. Compared with pure aluminium (Al) clusters, the effect of impurity Sb atom on structural evolution of the neutral and anionic AlnSb(n = 1–16) clusters may be neglected, revealing that the most stable structures can be obtained by replacing one Al atom with an Sb atom in the corresponding neutral and anionic Aln+1(n = 1–16) clusters except for 8, 11 and 12. Moreover, the discussion concerning the magnetic properties indicates that the 3p state of the Al atom in the neutral and anionic AlnSb(n = 1–16) clusters is the main contributor to the total magnetic moment.

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

Keywords: Aluminium-Antimony Alloy; Density Functional Theory (DFT); Electronic and Magnetic Properties; The Most Stable Structures

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About the article

Received: 2018-07-17

Accepted: 2018-10-18

Published Online: 2018-11-16

Published in Print: 2019-01-28


Funding Source: National Natural Science Foundation of China

Award identifier / Grant number: 11574220

This work was supported by the National Natural Science Foundation of China (No. 11574220).


Citation Information: Zeitschrift für Naturforschung A, Volume 74, Issue 2, Pages 109–120, ISSN (Online) 1865-7109, ISSN (Print) 0932-0784, DOI: https://doi.org/10.1515/zna-2018-0345.

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