Atomic Structures and Electronic Properties of Large-Sized GeN Clusters (N = 45, 50, 55, 60, 65, 70) by First-Principles Global Search

  • Di Wu
  • Ruili Shi
  • Qiuying Du
  • Xue Wu
  • Xiaoqing Liang
  • Xiaoming Huang
  • Linwei Sai
  • Jijun ZhaoEmail author
Original Paper


A two-step unbiased global search was performed to explore the lowest-energy structures of large GeN clusters with N = 45–70 atoms. It has been revealed that the most stable structures for these large-sized Ge clusters are stuffed cages. Based on the lowest-energy structures, the theoretical results for the size-dependent structural transition, binding energy and ionization potential compare well with the available experimental data. Overall speaking, the structural characteristics and electronic properties of GeN clusters in the considered size range gradually approach the bulk limits, but still with certain deviations.


Germanium cluster Structure Global search 



This work was supported by the National Natural Science Foundation of China (41641038, 11604039, 11704057). We acknowledge the Supercomputing Center of Dalian University of Technology for the computing resource.

Supplementary material

10876_2019_1498_MOESM1_ESM.doc (12.5 mb)
Supplementary material 1 (DOC 12845 kb)


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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  • Di Wu
    • 1
    • 2
  • Ruili Shi
    • 1
  • Qiuying Du
    • 1
  • Xue Wu
    • 1
  • Xiaoqing Liang
    • 1
  • Xiaoming Huang
    • 3
  • Linwei Sai
    • 4
  • Jijun Zhao
    • 1
    Email author
  1. 1.Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology)Ministry of EducationDalianChina
  2. 2.School of ScienceShenyang Aerospace UniversityShenyangChina
  3. 3.School of Ocean Science and TechnologyDalian University of TechnologyPanjinChina
  4. 4.Department of Mathematics and PhysicsHohai UniversityChangzhouChina

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