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. 2019 Dec 24;25(1):67.
doi: 10.3390/molecules25010067.

Numerical Investigation of Ultrashort Laser-Ablative Synthesis of Metal Nanoparticles in Liquids Using the Atomistic-Continuum Model

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Free PMC article

Numerical Investigation of Ultrashort Laser-Ablative Synthesis of Metal Nanoparticles in Liquids Using the Atomistic-Continuum Model

Dmitry S Ivanov et al. Molecules. .
Free PMC article

Abstract

We present a framework based on the atomistic continuum model, combining the Molecular Dynamics (MD) and Two Temperature Model (TTM) approaches, to characterize the growth of metal nanoparticles (NPs) under ultrashort laser ablation from a solid target in water ambient. The model is capable of addressing the kinetics of fast non-equilibrium laser-induced phase transition processes at atomic resolution, while in continuum it accounts for the effect of free carriers, playing a determinant role during short laser pulse interaction processes with metals. The results of our simulations clarify possible mechanisms, which can be responsible for the observed experimental data, including the presence of two populations of NPs, having a small (5-15 nm) and larger (tens of nm) mean size. The formed NPs are of importance for a variety of applications in energy, catalysis and healthcare.

Keywords: dual nanoparticle distribution; femtosecond laser ablation; metal nanoparticles; pulsed laser ablation in liquids.

Conflict of interest statement

The authors declare no conflicts of interest.

Figures

Figure 1
Figure 1
Typical size distribution of gold nanoparticles prepared by 300 fs PLAL (1025 nm) from a gold target in deionized water under the pulse energy of 2 J/cm2.
Figure 2
Figure 2
The computational cell is schematically shown for the case of modeling of the laser-induced processes under water confinement on the experimental scale using Message Passing Interface (MPI) multiprocessing.
Figure 3
Figure 3
The atomic snapshots are shown for the process of short laser pulse nanoparticles generation in water for gold at the time of 300 ps from the beginning of simulations. The pulse duration of 0.3 ps was applied in (a) and the top region is zoomed for a better visual analysis in (b). The pulse duration of 5.0 ps was applied in (c) and the top region is zoomed for a better visual analysis in (d). The atoms are colored by Central Symmetry Parameter (CSP) for identification of their local atomic structure as follow: solid < 0.08 < defects < 0.12 < liquid < 0.25 < surface < 0.50 < vapor. The water atoms are blanked here for visualization of metallic part of the systems.
Figure 4
Figure 4
The electron conductivity function is calculated and plotted versus electronic temperature values [48]. The Fermi temperature is indicated by the vertical dashed line. The characteristic values of the electronic temperatures for the corresponding simulations, shown in Figure 3, are indicated in the red ovals for 0.3 ps and 4.0 pulse durations. The oval “high F” indicates the characteristic values for the conductivity function at high fluencies.
Figure 5
Figure 5
Nanoparticles, generated in water media as a result of 0.3 ps laser pulse interaction with thick Au target. The particles colored and scaled by their corresponding size in nm. The water media and the remaining bulk of Au material are blanked here for the visual analysis (a). The nanoparticles’ size distribution, exposing two fractions as it was detected in the experiment. The dashed line is an eye guide only (b).

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References

    1. Geohegan D.B., Puretzky A.A., Duscher G., Pennycook S.J. Photoluminescence from Gas-Suspended SiOx Nanoparticles Synthesized by Laser Ablation. Appl. Phys. Lett. 1998;73:438–440. doi: 10.1063/1.121892. - DOI
    1. Itina T.E., Gouriet K., Zhigilei L.V., Noel S., Hermann J., Sentis M. Mechanisms of small clusters production by short and ultra-short laser ablation. Appl. Surf. Sci. 2007;253:7656–7661. doi: 10.1016/j.apsusc.2007.02.034. - DOI
    1. Patrone L., Nelson D., Safarov V.I., Sentis M., Marine W., Giorgio S. Photoluminescence of Silicon Nanoclusters with Reduced Size Dispersion Produced by Laser Ablation. J. Appl. Phys. 2000;87:3829–3837. doi: 10.1063/1.372421. - DOI
    1. Suzuki N., Makino T., Yamada Y., Yoshida T., Onari S. Structures and Optical Properties of Silicon Nanocrystallites Prepared by Pulsed-Laser Ablation in Inert Background Gas. Appl. Phys. Lett. 2000;76:1389–1391. doi: 10.1063/1.126041. - DOI
    1. Kabashin A.V., Meunier M., Leonelli R. Photoluminescence Characterization of Si-Based Nanostructured Films Produced by Pulsed Laser Ablation. J. Vac. Sci. Technol. B. 2001;19:2217–2222. doi: 10.1116/1.1420494. - DOI
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