Structural and electronic properties of lithium ion battery anode material LiMN (M = Ni, Co, Cu)
Hu, C. H.
Zhu, Z. Z.
- 化学化工－已发表论文 
The structural and electronic properties of anode materials LiMN (M = Ni, Co, Cu) for lithium ion batteries have been studied by the first-principles method. The calculations reveal different bonding characteristics for LiMN (M = Ni, Co, Cu). The Li-N bond on the LiN planes shows covalent mixed with ionic characters, with the covalent interaction strengthened and ionic one weakened gradually from LiNiN to LiCoN and then to LiCuN. In the direction of N-M chains, the bonding characteristics are analogous on the whole. The N-M bonding shows both ionic and covalent characters again, while the covalent interaction slightly weakened in sequence. Electronic structure calculations suggest that LiMN (M = Ni, Co, Cu) are where the LiNiN is of anisotropic conductivity along the directions of N-Ni chains, while for all metallic, LiCoN and LiCuN, electrons can also be feebly conductive on the LiN planes besides along the linear N-Co and N-Cu chains. (C) 2009 Elsevier Masson SAS. All rights reserved.
CitationSOLID STATE SCIENCES，2009,11（11）：1898-1902