Influence of gold atoms on the structure of Cu-Au nanoparticles at simulation of the process of gas-phase synthesis
Yu..Ya.. Gafner, D.A. Ryzhkova
Katanov Khakas State University
Abstract: The article considers the process of formation of binary Cu-Au nanoclusters with different target composition from a high-temperature gaseous medium. The molecular dynamics method was used. The main attention was paid to studying formation of the crystal structure in such clusters and determination its type. It is shown that an increase in the percentage of gold atoms in the primary gaseous medium significantly affects the formation of the internal structure of simulated nanoparticles. With a relatively small increase in the proportion of gold atoms, there is a complete disappearance of clusters with the fcc structure. The formation of nanoparticles with, as a rule, five-particle symmetry is observed. In this case, the Dh configuration prevails. If both precursors are evaporated at the same rate, then an increase in the percentage of gold atoms in the gas mixture leads to the fact that CuAu clusters are often unable to form any clearly distinguishable crystalline form, due to which approximately every fourth cluster was fixed in the amorphous state. We concluded that the cause of this phenomenon may be the separation of atoms of different types, which is typical for binary nanoparticles of the studied chemical composition.
Keywords: nanotechnologies, nanopowders, computer simulation, tight-binding model, nanoparticles, copper, gold
- Yury Ya.. Gafner – Dr. Sc., Professor, Chief of the Department of Mathematics, Physics and Information Technology, Katanov Khakas State University
- Daria A. Ryzhkova – 3th year postgraduate student, Assistant of the Department of Mathematics, Physics and Information Technology, Katanov Khakas State University
Gafner, Yu..Ya.. Influence of gold atoms on the structure of Cu-Au nanoparticles at simulation of the process of gas-phase synthesis / Yu..Ya.. Gafner, D.A. Ryzhkova // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2022. — I. 14. — P. 399-407. DOI: 10.26456/pcascnn/2022.14.399. (In Russian).
Full article (in Russian): download PDF file
1. Schulz C., Dreier T., Fikri M., Wiggers H. Gas-phase synthesis of functional nanomaterials: Challenges to kinetics, diagnostics, and process development, Proceedings of the Combustion Institute, 2019, vol. 37, issue 1, pp. 83-108. DOI: 10.1016/j.proci.2018.06.231.
2. Samsonov V.M., Vasilyev S.A., Nebyvalova K.K. et al. Melting temperature and binding energy of metal nanoparticles: size dependences, interrelation between them, and some correlations with structural stability of nanoclusters, Journal of Nanoparticle Research, 2020, vol. 22, issue 8, art. no. 247, 15 p. DOI: 10.1007/s11051-020-04923-6.
3. Cleri F., Rosato V. Tight binding potentials for transition metals and alloys, Physical Review B, 1993, vol. 48, issue 1, pp. 22-33. DOI: 10.1103/PhysRevB.48.22.
4. Gafner Yu.Ya., Gafner S.L., Kulikova Yu.A. Nekotorye novye rezul'taty modelirovaniya protsessov gazofaznogo sinteza nanochastits Cu-Au [Some new results of modeling the processes of the gas-phase synthesis of Cu – Au nanoparticles], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2020, issue 12, pp. 384-393. DOI: 10.26456/pcascnn/2020.12.384.
5. Gafner Yu.Ya., Gafner S.L., Ryzkova D.A., Nomoev A.V. The role of gold atom concentration in the processes of formation of Cu-Au nanoparticles from the gas phase, Beilstein Journal of Nanotechnology, 2021, vol. 12, pp. 72-81. DOI: 10.3762/bjnano.12.6.
6. He R., Wang Y.-C., Wang X. et al. Facile synthesis of pentacle gold-copper alloy nanocrystals and their plasmonic and catalytic properties, Nature Communications, vol. 5, art. no. 4327, 23 p. DOI: 10.1038/ncomms53277.
7. Prunier H., Nelayah J., Ricolleau Ch. et.al. New insights into the mixing of gold and copper in a nanoparticle from a structural study of Au–Cu nanoalloys synthesized via a wet chemistry method and pulsed laser deposition, Physical Chemistry Chemical Physics, 2015, vol. 17, pp. 28339-28346. DOI: 10.1039/c5cp01491c.
8. Wilson A., Bernard R., Vlad A. et.al. Epitaxial growth of bimetallic Au-Cu nanoparticles on TiO2(110) followed in situ by scanning tunneling microscopy and grazing-incidence x-ray diffraction, Physical Review B, 2014, vol. 90, issue 7, pp. 075416-1-075416-10. DOI: 10.1103/PhysRevB.90.075416.
9. Tran D.T., Jones I.P., Johnston R.L., Preece J.A, van den Brom C.R. Truncated-octahedral copper-gold nanoparticles, Journal of Physics: Conference Series, 2010, vol. 241, art. no. 012086, 4 p. DOI: 10.1088/1742-6596/241/1/012086.
10. Grammatikopoulos P., Steinhauer S., Vernieres J., Singh V., Sowwan M. Nanoparticle design by gas-phase synthesis, Advances in Physics: X, 2016, V. 1, no. 1, pp. 81-100. DOI: 10.1080/23746149.2016.1142829
11. Huttel Y., Martínez L., Mayoral A., Fernández I. Gas-Phase Synthesis of Nanoparticles: present status and perspectives, MRS Communications, 2018, vol. 8, issue 3, pp. 947-954. DOI: 10.1557/mrc.2018.169
12. Vernières J., Steinhauer S., Zhao J. et al. Gas phase synthesis of multifunctional Fe-based nanocubes, Advanced Functional
Materials, 2017, vol. 27, issue 11, art. no. 1605328, 30 p. DOI: 10.1002/adfm.201605328.hal-02045474.