To focus on the development of negative materials with a large Li ion capacity.
All calculations were performed using the Own N‐layered Integrated molecular Orbital and molecular Mechanics method with Becke 3‐parameter, Lee, Yang, Parr for high‐level treatment and with the universal force field for low‐level treatment.
It was found that boron substitution created an electron acceptor level in a lower energy region than that for the pristine carbon. So that the Li absorption energy for the boron‐substituted cluster was much larger than that for the pristine carbon. Moreover, with the increase of the concentration of boron, adsorption energy increased considerably all cases.
Two Li ions in the centre of the model were considered. Li ions of quantity 4, 6, 8, etc. could also be considered.
The method developed provided a simple and practical solution to development of negative materials with a large Li ion capacity.
The finding that with the increase of the concentration of boron, adsorption energy increased considerably in all cases.
