Nanometer-size cluster formation in alkali-metal-doped fullerene layers

2004 
Kinetic Monte Carlo methods have been used to simulate structural transformations in fullerene layers during electrochemical intercalation with alkali-metal ions (A). Special attention is paid to the thermodynamic stability of the AxC60 phases. The calculations point out a phase separation in the doped fullerene layer into alkali-metal-rich and alkali-metal-depleted areas at room temperature. The final state is represented by two phases which coexist as a stable fine mixture of nanoscale particles. The instability of homogeneous layers has potentially critical impact on their electrical properties and can explain the formation of nanostructures (20–50 nm) at the fullerene–electrolyte interface. Rb3C60 clusters are predicted to be larger than K3C60 ones for equal mean alkali-metal concentrations. Experimental data on electrochemical metal deposition on alkali-metal-doped fullerene substrates—in particular, atomic force microscopy measurements—are also consistent with the model proposed.
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