The atomic pair distribution function (PDF) for nano-particles has to be corrected with a shape factor, also known as form factor, in order to take size and shape effects into consideration. For most anisotropic shapes an analytical formulation of the shape factor is a challenge. In this paper, we present a new method to numerically compute the shape factor using atomistic model. This numerical method to calculate PDF for a wide range of geometrical shapes is demonstrated. In addition, a fitting formulation, which effectively converts the numerical shape factors for some selected geometrical shapes to the analytical forms, is presented.
Cite
@article{arxiv.1602.08078,
title = {Numerical computation of shape factor for pair distribution function of nanoparticles using atomistic model},
author = {Dung-Trung Tran and Gunnar Svensson and Cheuk-Wai Tai},
journal= {arXiv preprint arXiv:1602.08078},
year = {2016}
}