Royal Society of Chemistry (RSC)
Physical Chemistry Chemical Physics
,  volume 22 ,  issue 28 ,  pages 16136-16142

Molecular dynamics simulation of the formation of Cu–Pt nanocontacts in the mechanically controlled break junction experiments

Publication type: Journal Article
Publication date: 2020-06-26
Royal Society of Chemistry (RSC)
scimago Q2
wos Q2
SJR: 0.698
CiteScore: 5.3
Impact factor: 2.9
ISSN: 14639076, 14639084
DOI:  10.1039/d0cp02903c
PubMed ID:  32638767
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
The formation of the Cu–Pt nanocontacts has been investigated by means of classical molecular dynamics simulations. The simulations of the mechanically controlled break junction experiment have been performed in wide ranges of temperatures (0–300 K) and at relative Pt concentrations (0–20%). The structure of the breaking area has been studied 2 ns before the final breaking of the nanocontacts. The length of the breaking area increases with the increase of the temperature and decreases with the increase of the relative Pt concentration. The structure of the breaking area has been investigated by means of the radial distribution function method. The breaking area usually has one of the following structures: (i) a bulk-like structure, (ii) a structure consisting of centered icosahedrons rotated 90°, or (iii) an icosahedral structure composed of pentagonal rings. The structure of the breaking area is almost independent of the temperature and the stretching direction due to the strong Cu–Pt interaction.
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Dokukin S. A. et al. Molecular dynamics simulation of the formation of Cu–Pt nanocontacts in the mechanically controlled break junction experiments // Physical Chemistry Chemical Physics. 2020. Vol. 22. No. 28. pp. 16136-16142.
GOST all authors (up to 50) Copy
Dokukin S. A., Kolesnikov S. V., Saletsky A. M. Molecular dynamics simulation of the formation of Cu–Pt nanocontacts in the mechanically controlled break junction experiments // Physical Chemistry Chemical Physics. 2020. Vol. 22. No. 28. pp. 16136-16142.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1039/d0cp02903c
UR - https://xlink.rsc.org/?DOI=D0CP02903C
TI - Molecular dynamics simulation of the formation of Cu–Pt nanocontacts in the mechanically controlled break junction experiments
T2 - Physical Chemistry Chemical Physics
AU - Dokukin, S A
AU - Kolesnikov, S. V.
AU - Saletsky, A. M.
PY - 2020
DA - 2020/06/26
PB - Royal Society of Chemistry (RSC)
SP - 16136-16142
IS - 28
VL - 22
PMID - 32638767
SN - 1463-9076
SN - 1463-9084
ER -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@article{2020_Dokukin,
author = {S A Dokukin and S. V. Kolesnikov and A. M. Saletsky},
title = {Molecular dynamics simulation of the formation of Cu–Pt nanocontacts in the mechanically controlled break junction experiments},
journal = {Physical Chemistry Chemical Physics},
year = {2020},
volume = {22},
publisher = {Royal Society of Chemistry (RSC)},
month = {jun},
url = {https://xlink.rsc.org/?DOI=D0CP02903C},
number = {28},
pages = {16136--16142},
doi = {10.1039/d0cp02903c}
}
MLA
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MLA Copy
Dokukin, S. A., et al. “Molecular dynamics simulation of the formation of Cu–Pt nanocontacts in the mechanically controlled break junction experiments.” Physical Chemistry Chemical Physics, vol. 22, no. 28, Jun. 2020, pp. 16136-16142. https://xlink.rsc.org/?DOI=D0CP02903C.