The European Physical Journal D

, Volume 47, Issue 3, pp 359–365

Structural and electronic properties of Bin (n = 2-14) clusters from density-functional calculations

Clusters and Nanostructures

DOI: 10.1140/epjd/e2008-00029-y

Cite this article as:
Jia, J., Chen, G., Shi, D. et al. Eur. Phys. J. D (2008) 47: 359. doi:10.1140/epjd/e2008-00029-y


The structural and electronic properties of Bin (n = 2-14) clusters have been systematically studied using gradient-corrected density-functional theory. For each cluster size, a number of structural isomers were constructed and optimized to search for the lowest-energy structure. The competition of several structural patterns such as cages, superclusters, and layered structures leads to the alternating appearance of these configurations as global minima. Although the tendency of Bi to form puckered-layer structures is already well-known, the electronic states of Bin clusters are still far from that of the bulk. As well, a remarkable even-odd atom number oscillation is observed in the structural and electronic properties of the clusters, implying that the stability of Bin clusters is mainly dominated by the electron shell effect rather than by geometrical packing. The theoretically calculated values for electron affinities agree well with available experimental data.


61.46.-w Nanoscale materials36.40.Mr Spectroscopy and geometrical structure of clusters36.40.Cg Electronic and magnetic properties of clusters

Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2008

Authors and Affiliations

  • J. M. Jia
    • 1
    • 2
  • G. B. Chen
    • 1
  • D. N. Shi
    • 2
  • B. L. Wang
    • 2
    • 3
    • 4
  1. 1.Department of PhysicsJiangsuP.R. China
  2. 2.Department of PhysicsNanjing University of Aeronautics and AstronauticsNanjingP.R. China
  3. 3.Department of PhysicsNanjing UniversityNanjingP.R. China
  4. 4.Department of PhysicsHuaiyin Institute of TechnologyJiangsuP.R. China