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- W2018657006 abstract "A systematic study of the electronic structure and chemical bonding of the Li-intercalated titanium dichalcogenides, LiTiX 2 (X=S, Se, and Te), is performed by a first-principles molecular-orbital method using a model cluster composed of 75 atoms. The discrete-variational (DV)-Xα method was employed and Mulliken's population analyses were thoroughly conducted. The net charge of Li is found to be approximately 0.1 independently of X-species. Net charges of Ti and X are not significantly affected by the Li intercalation. Strong covalent bonding is formed between Li and X with a bond-overlap population (BOP) of 0.173–0.176. The BOP of Ti–X bonding decreases by about 10% due to the presence of Li. These results should be important for determining battery properties when the dichalcogenide are used for positive electrodes." @default.
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- W2018657006 title "Chemical Bondings around Intercalated Li Atoms in LiTiX<sub>2</sub> (X=S, Se, and Te)" @default.
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- W2018657006 doi "https://doi.org/10.1143/jjap.37.6440" @default.
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