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

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

204
views

0
downloads

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

Suggestions

OpenMETU
Core

Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study Kurban, Mustafa; Erkoç, Şakir (2016-09-01) Structural and mechanical properties of ternary CdZnTe nanowires have been investigated by performing molecular dynamics simulations using an atomistic potential. The simulation procedures are carried out as uniaxial stretching and compression at 1 K and 300 K. The results demonstrate that the mechanical properties of CdZnTe ternary nanowires show significantly a dependence on size and temperature under uniaxial stretching and compression.
Structural and electronic properties of bamboo-like carbon nanostructure Erkoç, Şakir (Elsevier BV, 2006-01-01) The structural and electronic properties of bamboo-like carbon nanostructure have been investigated qualitatively by performing semi-empirical self-consistent-field molecular orbital calculations at the level of the PM3 method within the RHF formulation. It has been found that these structures are stable and endothermic. Bamboo-like carbon nanostructures resemble zigzag carbon nanotubes capped with a plane graphine sheet.
Structural and electronic properties of single-wall ZnO nanotubes Erkoç, Şakir; Kokten, H (Elsevier BV, 2005-07-01) The structural and electronic properties of armchair and zigzag models of single-wall ZnO nanotubes have been investigated by performing semiempirical molecular orbital self-consistent field calculations at the level of AM1 method within the RHF formulation. It has been found that these structures are stable and endothermic. The armchair model has zero net dipole moment, whereas the zigzag model has nonzero net dipole moment. The interfrontier molecular energy gap of these systems are different; the gap of ...
Structural and Thermal Properties of Indium Phosphide Nanoparticles: Molecular Dynamics Simulations Nayir, Nadire; Tasci, Emre S.; Erkoç, Şakir (2015-09-01) Structural and thermal properties of Indium Phosphide spherical nanoparticles at various sizes have been investigated via classical molecular dynamics simulations using an atomistic potential energy function. The initial configurations of the nanoparticles were chosen as spheres generated from the zinc blende crystalline structure. To investigate the relation between the size and the heat capacity, the simulations were realized at temperatures in the range of 1-1300 K under both equilibrium and non-equilibr...
STRUCTURAL STABILITY AND ENERGETICS OF C, SI, AND GE MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION Erkoç, Şakir (Springer Science and Business Media LLC, 1991-01-01) The structural stability and energetics of carbon, silicon, and germanium microclusters containing 3-7 atoms have been investigated by using a recently developed empirical many-body potential energy function (PEF), which comprises two- and three-body atomic interactions. The PEF satisfies both bulk cohesive energy per atom and bulk stability exactly. It has been found that the most stable C3-4 microclusters are linear with D-infinity-h symmetry but C5-7 microclusters are planar with D(nh) symmetry. Silic...

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.