The University of Tokyo Department of Mechanical Engineering,Fracture Mechanics Laboratory.SAKAI & IZUMI group.


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Development of Si-O-Co molecular-dynamics potential and its application to the diffusion process of Co cluster on SiO2 surface

In the catalytic chemical vapor deposition (CCVD) process for growing single-walled carbon nanotubes (SWNTs), the behavior of catalytic metals such as Co on SiO2 surface affects the property and the purity of synthesized SWNTs.
Last year, we have developed a new empirical interatomic potential for Si-O-Co system, which is capable of reproducing crystal and amorphous structures of SiO2 and its interaction with Co cluster. Our developed potential-making software (kPot) based on generic algorithm was used.
Using the developed potential, we have investigated the diffusion of Co and Co cluster on SiO2 surface and have calculated its reaction pathway.

kPot webpage

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