Data underlying the paper titled "Positron unveiling high mobility graphene stack interfaces in Li-ion cathodes"
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https://zenodo.org/record/13752734
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资源简介：
The folder includes data regarding 4 figures shown in this paper.
FIG_1: Simulation structure of 6 layers of graphene bulk and slab (6C_Bulk.vasp, 6C_Slab.vasp), LiCoO2(LCO_336.vasp), ABA Graphite coating LiCoO2(G@LCO.vasp).
FIG_2: Raw data of band structure of Graphite coating LCO (Band_G@LCO_EIGENVAL), Density of States (DOS_G@LCO_DOSCAR)
FIG_3: Calculated plane-averaged charge density difference of SW-G@LCO perpendicular to (001) plane at the equilibrium distance. G@LCO_CHGCAR, LCO_CHGCAR, C_CHGCAR are the CHGCAR for Graphitte coating LCO, LCO, graphite, respectively.
d24_diff.vasp is the charge difference
d24_PACD.dat is the plane-averaged charge density difference.
FIG_4: posden indicates the positron density, while posvtot means positron potential. Data are named by their structure.
创建时间：
2024-09-12
