Storage states of Li ions in graphene cluster for enhanced Li-ion battery

Details Storage states of Li ions in graphene cluster for enhanced Li-ion battery Storage states of Li ions in graphene cluster for enhanced Li-ion battery

2012-01-11

arxiv.org/abs/1201.2249v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

19 pages, 7 figures, 1 table

Scientific paper

Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The total energy, stability, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum were calculated for each cluster. Li- ion absorbed graphene, doped by one Li atom is spin polarized, so there would be different gaps for different spin polarization in electrons. Calculated results and thermal effects demonstrated that a storage state in the middle rings is preferable so that it could improve graphene Li-ion batteries; consequently, recommended graphene anode structure is proposed.

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