Rights statement: © 2012 AIP Publishing LLC
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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Graphene/Li-ion battery
AU - Kheirabadi, Narjes
AU - Shafiekhani, Azizollah
N1 - © 2012 AIP Publishing LLC
PY - 2012/12/15
Y1 - 2012/12/15
N2 - 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 grapheneLi-ion batteries; consequently, the most proper graphene anode structure has been proposed.
AB - 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 grapheneLi-ion batteries; consequently, the most proper graphene anode structure has been proposed.
U2 - 10.1063/1.4771923
DO - 10.1063/1.4771923
M3 - Journal article
VL - 112
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 12
M1 - 124323
ER -