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Citation: YIN Kai-Liang, ZOU Ding-Hui, ZHANG Xue-Hong, XI Hai-Tao, XIA Qing. Discussion of Correlations between the Chains in Au-Containing Nanoparticles and Molecular Simulation on Their Thermal Stabilities[J]. Acta Physico-Chimica Sinica, ;2007, 23(08): 1207-1212. doi: 10.3866/PKU.WHXB20070813 shu

Discussion of Correlations between the Chains in Au-Containing Nanoparticles and Molecular Simulation on Their Thermal Stabilities

1.
Department of Chemical Engineering, East Campus of Wujin District, Jiangsu Polytechnic University, Changzhou 213164, Jiangsu Province, P. R. China

Received Date: 13 February 2007
Available Online: 19 June 2007

The nanoparticles of ld cores adsorbing asymmetric thioether chains on their surfaces were studied by molecular dynamics simulations. By analyzing correlations of the chains and phenyl rings in the nanoparticles under different order and distance parameters, the most reasonable correlation criterion was finally put forward. The changes of some structural properties such as radial distribution functions of the ld atoms, the sizes of the ld cores as well as the correlations between the chains and/or phenyl rings with the temperatures were investigated for four systems. Melting points of the ld cores were obtained according to the obvious changes or jumps of these properties, and the results were in od accord with each other. Higher melting points indicate that the passirated Au-containing nanoparticles have higher thermal stabilities than unpacked ld clusters. However, the correlations would reduce to a low degree when the temperature is too high, and this would decrease the practicability of using these nanoparticles as nano-electronic devices.
- ld; Nanoparticle; Correlations; Radical distribution function; Thermal stability
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