Thermal Sensitivity on Eccentric Gold Hollow Nanoparticles: A Perspective from Atomistic Simulations

FJ Valencia and M Ramirez and A Varas and J Rogan, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 5499-5507 (2021).

DOI: 10.1021/acs.jcim.1c00849

Eccentricity is a common feature consequence of several synthesis protocols of hollow nanoshells. Despite the crescent interest in these nanoparticles, it is still unclear how an irregular layer on the nanoparticle impacts the macroscopic properties. Here, we study the thermal stability of eccentric hollow nanoparticles (hNPs) for different sizes and eccentricity values by means of classical molecular dynamics simulations. Our results reveal that eccentricity displays a significant role in the thermal stability of hNPs. We attribute this behavior to the irregular shell contour, which collapses due to the thermal-activated diffusive process from the nanoparticle shell's most thin region. The mechanism is driven at low temperature by the nucleation of stacking faults until the amorphization for larger temperature values. Besides, for some particular eccentric hNPs, the shell suffers a surface reconstruction process, transforming the eccentric hNP into a concentric hNP. We believe that our study on thermal effects in eccentric hNPs has relevance because of their outstanding applications for plasmonic and sensing.

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