Aggregation of fullerene (C-60) nanoparticle: A molecular-dynamic study

SZ He and M Holger and CX Wu, CHINESE PHYSICS B, 23, 048201 (2014).

DOI: 10.1088/1674-1056/23/4/048201

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 (C-60)-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.

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