Structural and thermal properties of Cd-Zn-Te ternary nanoparticles: Molecular-dynamics simulations

Date

2016-01-13

Author

Kurban, Mustafa
Malcıoğlu, Osman Barış
ERKOÇ, ŞAKİR

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A molecular dynamics simulations using a recently developed CdZnTe bond order potential is carried out to study structural and thermodynamical properties of the CdZnTe spherical-like ternary nanoparticles with 167-357 atoms in the temperature range 100 K-600 K. The heat capacity calculation is performed as depending the size and the stoichiometry at various temperatures using a non-equilibrated molecular dynamics simulation strategy. Furthermore, the segregation phenomena of Cd, Zn, and Te atoms in the Cd-Zn-Te nanoparticles are investigated by calculating the order parameter R depending on nanoparticle size and temperature. The radial distribution function has also been calculated for the Cd0.50Zn0.50Te nanoparticle with 357 atoms at 100 K and 600 K.

Subject Keywords

Nanoparticles, Molecular dynamics simulations, Heat capacity, Bond order potential (BOP), Order parameter

URI

https://hdl.handle.net/11511/39323

Journal

CHEMICAL PHYSICS

DOI

https://doi.org/10.1016/j.chemphys.2015.11.003

Collections

Department of Physics, Article

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Citation Formats

M. Kurban, O. B. Malcıoğlu, and Ş. ERKOÇ, “Structural and thermal properties of Cd-Zn-Te ternary nanoparticles: Molecular-dynamics simulations,” CHEMICAL PHYSICS, pp. 40–45, 2016, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/39323.