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- W4386812756 endingPage "111429" @default.
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- W4386812756 abstract "We have investigated the electronic properties of lithium-doped B12N12 fullerene, through DFT cal- culations. The fullerenes used have 28, 32 and 36 heteronuclear bonds. Dipolar moment, averaged binding energies, dissociation energies, second-order energy differences, cohesion energy, |HOMO- LUMO| and Löwdin population analysis are expressed as Li amount functions. The geometric opti- mizations obtained reveal a higher efficiency in Li retention when modifying the B12N12 with homonu- clear bonds. The electrons transferred by lithium are distributed on the surface of the B12N12. They are mainly located near the nitrogen atoms. The excess charges (ΔQT = 1.99 e) induces a decrease in the gap value, which allows the structure in some to behave as a conductor." @default.
- W4386812756 created "2023-09-18" @default.
- W4386812756 creator A5005466457 @default.
- W4386812756 creator A5071338384 @default.
- W4386812756 date "2023-12-01" @default.
- W4386812756 modified "2023-10-06" @default.
- W4386812756 title "Effect of the homonuclear bonds in the lithium retention by 0D boron nitride structures" @default.
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- W4386812756 doi "https://doi.org/10.1016/j.inoche.2023.111429" @default.
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