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LiNiO2及掺杂化合物的结构与稳定性的第一性原理研究
引用本文:顾惠敏,王东来,翟玉春,刘丽影,李德发.LiNiO2及掺杂化合物的结构与稳定性的第一性原理研究[J].分子科学学报,2007,23(2):99-103.
作者姓名:顾惠敏  王东来  翟玉春  刘丽影  李德发
作者单位:东北大学材料与冶金学院冶金物理化学研究所,辽宁,沈阳,110004
基金项目:辽宁省科技厅资助项目(2003224005)
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.

关 键 词:LiNiO2  掺杂化合物  第一性原理  能带结构  态密度
文章编号:1000-9035(2007)02-0099-05
修稿时间:2006-11-01

The first-principle study on the structures and stabilities of LiNiO2 and its doping compounds
GU Hui-min,WANG Dong-lai,ZHAI Yu-chun,LIU Li-ying,LI De-fa.The first-principle study on the structures and stabilities of LiNiO2 and its doping compounds[J].Journal of Molecular Science,2007,23(2):99-103.
Authors:GU Hui-min  WANG Dong-lai  ZHAI Yu-chun  LIU Li-ying  LI De-fa
Institution:School of Materials and Metallurgy, Northeast University, Liaoning 110004,China
Abstract: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.
Keywords:LiNiO2  doping compounds  first-principle  band structure  density of states
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