Structural Chemistry

, Volume 29, Issue 1, pp 139–146 | Cite as

Probing the geometries and electronic properties of charged Zr2Si n q (n = 1–12, q = ±1) clusters

Original Research
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Abstract

The effect of double zirconium atoms doping on the geometries and electronic properties of charged Si n clusters have been studied using the density functional theory at B3LYP level. Compared with neutral Zr2Si n clusters, the structures of lowest-energy Zr2Si n ±1 clusters shown different appearances except for Zr2Si2,4,7,8 −1 and Zr2Si1,4,6–8 +1. The analysis of stabilities indicated that the Zr2Si2,6 −1 and Zr2Si10 +1 are the magic clusters and the stabilities of Zr2Si n cluster can be enhanced by gain or lost electron. The analysis of internal charge transfer revealed that strong spd hybridization exists in the Zr atoms. The results of electron localization function indicated the presence of the weak ionic bond between Zr and Si atoms. Finally, the ionization potential and electron affinity are discussed.

Keywords

Zr2-doped Sin cluster Geometrical structures Electronic properties 

Notes

Acknowledgements

This work was supported by the Innovation Scientists and Technicians Troop Construction Projects of Henan Province (No. C20150029) and the Colleges and Universities Key Scientific Research Project of Henan Province (No. 16A430023).

Compliance with ethical standard

Conflict of interest

The authors declare that they have no conflict ofs interest.

Supplementary material

11224_2017_1011_MOESM1_ESM.doc (140 kb)
ESM 1 Table S1-S3 and Figure S1 (DOC 140 kb)

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Copyright information

© Springer Science+Business Media, LLC 2017

Authors and Affiliations

  1. 1.Mechanical and Electronic Engineering InstituteNanyang Normal UniversityNanyangChina
  2. 2.Office of Facilities and Laboratory ManagementNanyang Normal UniversityNanyangChina
  3. 3.Department of PhysicsNanyang Normal UniversityNanyangChina

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