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The atomic pair distribution function (PDF) for nano-particles has to becorrected with a shape factor, also known as form factor, in order to take sizeand shape effects into consideration. For most anisotropic shapes an analyticalformulation of the shape factor is a challenge. In this paper, we present a newmethod to numerically compute the shape factor using atomistic model. Thisnumerical method to calculate PDF for a wide range of geometrical shapes isdemonstrated. In addition, a fitting formulation, which effectively convertsthe numerical shape factors for some selected geometrical shapes to theanalytical forms, is presented.

Numerical computation of shape factor for pair distribution function of nanoparticles using atomistic model