The surface structure of platinum nanoparticle in a fuel cell is the key factor to determine the catalytic efficiency. In this paper, we apply our recently established condensation potential model [2009 Acta. Phys. Sin. 58 3293; 2009 J. Chem. Phys. 130 164711] to predict the surface structure of platinum nanoparticle, and the reliability of the model is verified by molecular dynamics simulations. By first-principles calculations based on this model, we show that for various shapes of platinum particles the surfaces are mainly composed of fcc (111) facets (about 80%), and the ratio of (100) faces is about 10%. The results are consistent with existing experimental observations. Owing to the simplicity of the calculations, this condensation potential model is widely used to predict the surface structure of common nanoparticles.
Considering that free monatomic chain containing hundreds of atoms has not been prepared so far, an experiment method for preparing monatomic carbon chain from graphene by nano probe is proposed based on classical molecular dynamics simulation. We show that longer monatomic carbon chain can be pulled out from the zigzag edge of graphene by C60 tip with the pulling speed of 1 m/s at room temperature.
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