Zirconium microclusters: molecular-dynamics simulations and density functional calculations

Date

2000-09-01

Author

Bastug, T
Erkoç, Şakir
Hirata, M
Tachimori, S

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Structural stability and energetics of zirconium microclusters Zr, (n = 3-13) have been investigated by molecular-dynamics simulations and density functional calculations. A semi-empirical modelpotential energy function has been parametrized for the zirconium element by using the dimer interaction potential energy profile of Zr-2, which is calculated by the relativistic density functional method. Stable structures of the microclusters for n = 3-13 have been determined by a molecular-dynamics simulation. Relativistic density functional calculations have been performed for n = 3-7. It has been found that zirconium microclusters prefer to form three-dimensional compact structures.

Subject Keywords

Microclusters, Zirconium, Density functional theory, Molecular dynamics

URI

https://hdl.handle.net/11511/57360

Journal

PHYSICA E

DOI

https://doi.org/10.1016/s1386-9477(00)00149-1

Collections

Department of Physics, Article

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Citation Formats

T. Bastug, Ş. Erkoç, M. Hirata, and S. Tachimori, “Zirconium microclusters: molecular-dynamics simulations and density functional calculations,” PHYSICA E, pp. 223–229, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57360.