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

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

Abstract 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.

Keywords: nanoparticle molecular dynamics simulation aggregation counterion release

Received: 07 September 2013
Revised: 03 December 2013
Accepted manuscript online:

PACS:	82.45.Gj	(Electrolytes)
	82.37.Np	(Single molecule reaction kinetics, dissociation, etc.)

Fund: Project supported by the Natural Science Foundation of Fujian Province of China (Grant No. 2012J05008).

Corresponding Authors: Wu Chen-Xu
E-mail: cxwu@xmu.edu.cn

About author: 82.45.Gj; 82.37.Np

Cite this article:

He Su-Zhen (何素贞), Merlitz Holger, Wu Chen-Xu (吴晨旭) Aggregation of fullerene (C₆₀) nanoparticle：A molecular-dynamic study 2014 Chin. Phys. B 23 048201

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

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