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Published July 27, 2024 | Version v1
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Data underlying the paper titled "Positron unveiling high mobility graphene stack interfaces in Li-ion cathodes"

  • 1. ROR icon Politecnico di Milano
  • 2. ROR icon Lappeenranta-Lahti University of Technology

Description

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.  

Files

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Additional details

Related works

Cites
Publication: 10.1038/s43246-024-00561-w (DOI)

Dates

Available
2024-07-27