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Zeitschrift für Naturforschung A

A Journal of Physical Sciences

Editor-in-Chief: Holthaus, Martin

Editorial Board Member: Fetecau, Corina / Kiefer, Claus / Röpke, Gerd / Steeb, Willi-Hans

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ISSN
1865-7109
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Volume 70, Issue 10 (Oct 2015)

Issues

Structures, Stabilities, and Electronic Properties of Small-Sized Zr2Sin (n=1–11) Clusters: A Density Functional Study

Jing-He Wu
  • Henan Institute of Education, Department of Physics, Zhengzhou 450046, China
/ Chang-Xin Liu
  • Henan Institute of Education, Department of Physics, Zhengzhou 450046, China
/ Ping Wang
  • Department of Physics, Nanyang Normal University, Nanyang 473061, China
/ Shuai Zhang
  • Corresponding author
  • Department of Physics, Nanyang Normal University, Nanyang 473061, China
  • Email:
/ Gui Yang
  • Corresponding author
  • Department of Physics and Electrical Engineering, Anyang Normal University, Anyang 455000, China
  • Email:
/ Cheng Lu
  • Department of Physics, Nanyang Normal University, Nanyang 473061, China
Published Online: 2015-08-01 | DOI: https://doi.org/10.1515/zna-2015-0261

Abstract

Ab initio methods based on density functional theory at B3LYP level have been applied in investigating the equilibrium geometries, growth patterns, relative stabilities, and electronic properties of Zr2-doped Sin clusters. The optimisation results shown that the lowest-energy configurations for Zr2Sin clusters do not keep the corresponding silicon framework unchanged, which reflects that the doped Zr atoms dramatically affect the most stable structures of the Sin clusters. By analysing the relative stabilities, it is found that the doping of zirconium atoms reduces the chemical stabilities of silicon host. The Zr2Si4 and Zr2Si7 clusters are the magic numbers. The natural population and natural electronic configuration analyses indicated that the Zr atoms possess positive charge for n=1–6 and negative charge for n=7–11. In addition, the chemical hardness, chemical potential, infrared, and Raman spectra are also discussed.

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

Keywords: Density Functional Method; Electronic Properties; Geometrical Structures; Zr2SinClusters

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About the article

Corresponding authors: Shuai Zhang, Department of Physics, Nanyang Normal University, Nanyang 473061, China, E-mail: ; and Gui Yang, Department of Physics and Electrical Engineering, Anyang Normal University, Anyang 455000, China, E-mail:


Received: 2015-06-10

Accepted: 2015-07-08

Published Online: 2015-08-01

Published in Print: 2015-10-01


Citation Information: Zeitschrift für Naturforschung A, ISSN (Online) 1865-7109, ISSN (Print) 0932-0784, DOI: https://doi.org/10.1515/zna-2015-0261. Export Citation

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