Aggregation of fullerene (C60) nanoparticle: A molecular-dynamic study

We present the results of molecular dynamics simulations of net positively charged fullerene nanoparticles in salt-free and salt-added solution. The aggregation of fullerene (C60)-like nanoparticle and counterion are studied in detail as a function of temperatures and a finite salt concentration. Our simulations show that the strong conformation changes as temperature changes. The net positively-charged nanoparticles do not repel each other but are condensed under proper temperatures. If salts are added, the aggregated nanoparticles will be disaggregated due to the Debye screening effect. ? 2014 Chinese Physical Society and IOP Publishing Ltd