摘要
应用第一原理局域密度泛函对LiNiO2及其掺杂化合物的晶体结构、能带结构和态密度进行了研究.结果表明:锂镍氧系正极材料是电子的良导体,在充放电过程中具有良好的稳定性,适合做锂离子电池的正极材料;在LiNiO2晶体中主要是O和Ni之间成键,镍离子和氧离子的相互作用比较强,Li在嵌入层状结构材料后部分失去电子,以离子状态存在.
The first-principle based on the local density functional theory has been used to study the crystal structures,band structures and densities of state of LiNiO2 and its doping compounds. The results indicate that LiNiO2 compounds are good conductors for electrons, have good stability during charge-discharge recycle processes and are promising cathode materials for Li-ion battery. In LiNiO2 crystal, the bonds mainly establish between O and Ni atoms, the interaction of Ni ions and O ions is strong, Li atoms will partly loss electrons when inserting layered structure materials and then exist as ions.
出处
《分子科学学报》
CAS
CSCD
2007年第2期99-103,共5页
Journal of Molecular Science
基金
辽宁省科技厅资助项目(2003224005)
