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Gold Nanoparticle Synthesis

Gold Nanoparticle Synthesis

Published on: July 10, 2021

Gold nanoparticles aggregation on graphene using Reactive force field: A molecular dynamic study.

Hingies Monisha J¹, Vasumathi Velachi¹, Prabal K Maiti²

¹PG & Research Department of Physics, Holy Cross College (Autonomous), Affiliated to Bharathidasan University, Tiruchirappalli 620002, Tamilnadu, India.

The Journal of Chemical Physics

|October 16, 2023

Summary

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We studied how gold nanoparticles (AuNPs) aggregate on graphene at different temperatures. Larger AuNPs showed more charge transfer, influenced by the contact area, aiding sensor development.

Area of Science:

Materials Science
Nanotechnology
Computational Chemistry

Background:

Gold nanoparticles (AuNPs) and graphene are key components in advanced materials.
Understanding nanoparticle-graphene interactions is crucial for developing novel hybrid structures.
The aggregation behavior of nanoparticles influences composite properties.

Purpose of the Study:

To investigate the aggregation of AuNPs on graphene surfaces.
To analyze the impact of temperature and AuNP size on aggregation.
To determine the effect of aggregation on AuNP morphology and charge transfer in AuNP-graphene composites.

Main Methods:

Molecular dynamics (MD) simulations were employed.
The ReaxFF force field was utilized for accurate simulations.

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Analysis included center of mass distance, strain calculations, and charge transfer measurements.

Main Results:

AuNP aggregation on graphene was confirmed and found to be dependent on AuNP size and temperature.
Smaller AuNPs exhibited greater shape changes (strain) upon aggregation compared to larger ones.
Charge transfer increased with AuNP size, correlating directly with the number of Au atoms in contact with graphene.

Conclusions:

The quantity of gold atoms directly contacting graphene during aggregation is the primary driver of charge transfer.
AuNP size and temperature significantly influence aggregation behavior and resulting composite properties.
These findings support the development of AuNP-graphene composites for enhanced sensor applications.