Structural and thermal properties of Cd–Zn–Te ternary nanoparticles: Molecular-dynamics simulations
2
Lehrstuhl fuer Theoretische Festkoerperphysik, Universitaet Erlangen-Nuernberg, Staudtstr. 7/B2D, 91058 Erlangen, Germany
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Publication type: Journal Article
Publication date: 2016-01-01
scimago Q2
wos Q2
SJR: 0.439
CiteScore: 4.2
Impact factor: 2.4
ISSN: 03010104, 18734421
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
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 Cd 0.50 Zn 0.50 Te nanoparticle with 357 atoms at 100 K and 600 K.
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Total citations:
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Citations from 2024:
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(30.76%)
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Kurban M., Barış Malcıoğlu O., Erkoç S. Structural and thermal properties of Cd–Zn–Te ternary nanoparticles: Molecular-dynamics simulations // Chemical Physics. 2016. Vol. 464. pp. 40-45.
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Kurban M., Barış Malcıoğlu O., Erkoç S. Structural and thermal properties of Cd–Zn–Te ternary nanoparticles: Molecular-dynamics simulations // Chemical Physics. 2016. Vol. 464. pp. 40-45.
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TY - JOUR
DO - 10.1016/j.chemphys.2015.11.003
UR - https://doi.org/10.1016/j.chemphys.2015.11.003
TI - Structural and thermal properties of Cd–Zn–Te ternary nanoparticles: Molecular-dynamics simulations
T2 - Chemical Physics
AU - Kurban, Mustafa
AU - Barış Malcıoğlu, O
AU - Erkoç, Sakir
PY - 2016
DA - 2016/01/01
PB - Elsevier
SP - 40-45
VL - 464
SN - 0301-0104
SN - 1873-4421
ER -
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@article{2016_Kurban,
author = {Mustafa Kurban and O Barış Malcıoğlu and Sakir Erkoç},
title = {Structural and thermal properties of Cd–Zn–Te ternary nanoparticles: Molecular-dynamics simulations},
journal = {Chemical Physics},
year = {2016},
volume = {464},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016/j.chemphys.2015.11.003},
pages = {40--45},
doi = {10.1016/j.chemphys.2015.11.003}
}