In order to further understand the Li storage mechanism of amorphous carbon materials used in Li-ion batteries, the interaction and relative stability of Li-doped aromatic carbon complexes were studied using ab initio molecular orbital method. The results show that the ionicity of Li decreases with increasing Li amount. This indicates the possibility of a mixture of Li...C and Li...Li covalent character in the higher Li-doped state.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Renewable Energy, Sustainability and the Environment
- Surfaces, Coatings and Films
- Materials Chemistry