English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We examine the aggregation behavior of AuNPs of different sizes on grapheneas function of temperature using molecular dynamic simulations with Reax ForceField (ReaxFF). In addition, the consequences of such aggregation on themorphology of AuNPs and the charge transfer behavior of AuNP-Graphene hybridstructure are analyzed. The aggregation of AuNPs on graphene is confirmed fromthe center of mass distance calculation. The simulation results indicate thatthe size of AuNPs and temperature significantly affect the aggregation behaviorof AuNPs on graphene. The strain calculation showed that shape of AuNPs changesdue to the aggregation and the smaller size AuNPs on graphene exhibit moreshape changes than larger AuNPs at all the temperatures studies in this work.The charge transfer calculation reveals that, the magnitude of charge transferis higher for larger AuNPs-graphene composite when compared with smallerAuNPs-graphene composite. The charge transfer trend and the trends seen in thenumber of Au atoms directly in touch with graphene are identical. Hence, ourresults conclude that, quantity of Au atoms directly in contact with grapheneduring aggregation is primarily facilitates charge transfer between AuNPs andgraphene.

Gold Nanoparticles Aggregation on Graphene Using Reactive Force Field: A Molecular Dynamic Study