Effect of gamma radiation on alkanethiolate-capped gold nanoparticles: Theoretical studies

• Gamma radiation effects on alkanethiolate-capped Gold nanoparticles were simulated.
• Effects of gamma radiation depend on the Gold nanoparticle structure.
• Icosahedral nanoparticles were the most stable to gamma radiation.
• At the studied gamma irradiation doses, the metallic cores were stable up to 10 kGy.
• Major modifications can occur on the alkyl chains of the capping agent.

Theoretical studies of the effect of gamma irradiation on alkanethiolate-capped gold nanoparticles are presented. Icosahedral, decahedral and fcc nanoparticles protected with 1-dodecanethiolate (SC12) were obtained by molecular mechanics simulations, analyzing the effect of gamma irradiation through MonteCarlo. The studied doses were 1, 10 and 20 kGy. It was observed that slight structural modifications of the metallic core might occur and these are dependent on the shape of the nanoparticle. However, the most significant effect was observed on the organic passivating layer, where torsions, bending and scission of the alkyl chains were detected.