Graphene/Li-Ion battery

Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The adsorption energy, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum were calculated for each cluster. Li-ion adsorbed graphene,...

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Bibliographic Details
Published inarXiv.org
Main Authors Kheirabadi, N, Shafiekhani, A
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 20.11.2012
Subjects
Charge distribution
Clusters
Curvature
Density functional theory
Dipole moments
Electron spin
Energy distribution
Energy storage
Graphene
Lithium-ion batteries
Mathematical analysis
Physics - Materials Science
Physics - Mesoscale and Nanoscale Physics
Polarization (spin alignment)
Rechargeable batteries
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Summary:Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The adsorption energy, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum were calculated for each cluster. Li-ion adsorbed graphene, doped by one Li atom is spin polarized, so there would be different gaps for different spin polarization in electrons. Calculation results demonstrated that a smaller cluster between each two larger clusters is preferable, because it could improve graphene Li-ion batteries; consequently, the most proper graphene anode structure has been proposed.
ISSN:2331-8422
DOI:10.48550/arxiv.1201.2249