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Thermal Sensitivity on Eccentric Gold Hollow Nanoparticles: A Perspective from Atomistic Simulations
Felipe J Valencia1,2, Max Ramírez3,4, Alejandro Varas3,4
1Centro de Investigación DAiTA Lab, Facultad de Estudios Interdisciplinarios, Universidad Mayor, Santiago 7510041, Chile.
Journal of Chemical Information and Modeling
|November 2, 2021
Summary
Eccentricity significantly impacts hollow nanoshell thermal stability. Irregular shells collapse via thermal diffusion, leading to amorphization or surface reconstruction into concentric structures.
Area of Science:
- Nanotechnology
- Materials Science
- Computational Chemistry
Background:
- Hollow nanoshells (hNPs) are synthesized with common eccentricities due to various methods.
- The macroscopic property implications of nanoparticle eccentricity remain poorly understood.
- Understanding thermal stability is crucial for hNP applications.
Purpose of the Study:
- To investigate the thermal stability of eccentric hollow nanoparticles (hNPs).
- To analyze the influence of size and eccentricity on hNP thermal behavior.
- To elucidate the mechanisms governing the thermal degradation of eccentric hNPs.
Main Methods:
- Classical molecular dynamics simulations were employed.
- Simulations were conducted for hNPs of varying sizes and eccentricity values.
Main Results:
- Eccentricity significantly affects the thermal stability of hNPs.
- Irregular shell contours lead to collapse via thermal-activated diffusion from thinner regions.
- Observed mechanisms include stacking fault nucleation, amorphization, and surface reconstruction to concentric structures.
Conclusions:
- The study reveals a strong correlation between hNP eccentricity and thermal stability.
- Eccentric hNPs undergo distinct thermal degradation pathways influenced by their irregular structure.
- Findings are relevant for optimizing hNPs in plasmonic and sensing applications.
