# Lithium attachment to C60 and nitrogen- and boron-doped C60: a mechanistic study

## TL;DR

This study uses ab initio calculations to analyze lithium attachment to C60 and doped C60, revealing how doping affects electronic structure and voltage, with implications for battery anode design.

## Contribution

It provides a detailed mechanistic understanding of lithium attachment and doping effects on C60-based materials using ab initio methods.

## Key findings

- Doping alters electronic structure and voltage profiles.
- Single atom doping does not significantly modulate voltage beyond initial lithiation.
- GGA and hybrid functionals show semi-quantitative agreement but qualitative differences.

## Abstract

Fullerene-based materials including C60 and doped C60 have previously been proposed as anodes for lithium ion batteries. It was also shown earlier that n- and p-doping of small molecules can substantially increase voltages and specific capacities. Here, we study ab initio the attachment of multiple lithium atoms to C60, nitrogen-doped C60 (n-type), and boron doped C60 (p-type). We relate the observed attachment energies (which determine the voltage) to changes in the electronic structure induced by Li attachment and by doping. We compare results with a GGA functional and a hybrid functional and show that while they agree semi-quantitatively with respect to the expected voltages, there are qualitative differences in the electronic structure. We show that, contrary to small molecules, single atom n- and p-doping will not lead to practically useful modulation of the voltage-capacity curve beyond the initial stages of lithiation.

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Source: https://tomesphere.com/paper/1905.07037