We model the intercalation of Li into a graphite nanoparticle to better understand the electronic and structural changes occurring during the charging of a battery. Graphite nanoparticles are the structure present in most Li-ion anodes. With this more realistic model we aim to capture important details that may have not been accessible in prior models based on bulk graphite. To run these calculations on large systems we use the linear-scaling density functional theory program, ONETEP. We also present a novel Li intercalation model based upon the electrostatic potential. Results from our calculations of Li-ion intercalation provide insights that can further improve our understanding of Li intercalation.

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