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- W2018082065 abstract "First-principle GGA+U calculations were performed on the undistorted rhombohedral R3̄m model, the collinear Jahn–Teller distorted monoclinic C2/m model, and six non-collinear Jahn–Teller distortion ordering models of LiNiO2. The zigzag and C2/m models are found to be the most stable and the next most stable structural models, respectively. An energy gap appears for the C2/m and zigzag structures, whereas no energy gap appears for the R3̄m structure. Topological analyses were performed on the R3̄m, C2/m and zigzag models using the atoms-in-molecules theory and the electron localization function. The results show that the Ni–O interaction is the transit closed-shell interaction, in which the net electron transfer occurs from the Ni ion to the ligand O ions. The Ni–O bond possesses the σ dative bond character and is polarized toward the O ions. In the distorted structures, the bonding electrons around the oxygen atom are strongly polarized toward the long Ni–O bond." @default.
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- W2018082065 date "2011-07-01" @default.
- W2018082065 modified "2023-10-18" @default.
- W2018082065 title "First-principle investigation of Jahn–Teller distortion and topological analysis of chemical bonds in LiNiO2" @default.
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- W2018082065 doi "https://doi.org/10.1016/j.jssc.2011.05.024" @default.
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