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Chin. Phys. B, 2014, Vol. 23(4): 048201    DOI: 10.1088/1674-1056/23/4/048201

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

He Su-Zhena, Merlitz Holgerb c, Wu Chen-Xub
a Department of Electronic Engineering, Putian University, Putian 351100, China;
b Department of Physics and ITPA, Xiamen University, Xiamen 361005, China;
c Leibniz-Institut für Polymerforschung Dresden 01069 Dresden, Germany
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:
About author:  82.45.Gj; 82.37.Np

Cite this article: 

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

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