Applying Molecular Dynamics Simulations to Unveil the Anisotropic Growth Mechanism of Gold Nanorods: Advances and Perspectives

• Published in: Journal of chemical information and modeling Vol. 65; no. 6; pp. 2730 - 2740
• Main Authors: da Silva, José Adriano, Netz, Paulo Augusto, Meneghetti, Mario Roberto
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 24.03.2025
• Subjects: Anisotropy; Gold - chemistry; Molecular Dynamics Simulation; Nanotubes - chemistry; Review; surfactants; anisotropic growth mechanism; surface chemistry; simulation; molecular dynamics; computational chemistry; gold nanorods; metal nanoparticles; seed-mediated synthesis
• ISSN: 1549-9596; 1549-960X; 1549-960X
• DOI: 10.1021/acs.jcim.4c02009

The unique properties of gold nanorods (AuNRs), combined with their relatively straightforward production, good yields, and satisfactory control over size and shape, have sparked considerable interest in their potential applications. However, the mechanism behind these particles’ formation continues to be a subject of significant interest and debate. Many experimental studies have been designed and undertaken to understand how AuNRs can be produced through seed-mediated methods. In recent years, quantum mechanics and molecular dynamics simulations have added to the repertoire of tools for investigating this topic. By comparing simulations with experimental data, essential aspects of the anisotropic growth of AuNRs can be revealed. This review presents an overview of the mechanisms proposed for creating AuNRs through seed-mediated methods, grounded in both experimental and simulation studies, and also highlights some remaining gaps in our understanding of the anisotropic growth process that need further exploration.