| 1. | The main work of this thesis is to study of electronic structure of cathode material . some structure paramters , such as total energy , atomic net charge , atomic overlap population , of the model li5mn4o83 + , li5mn12o24 - , li7co6o2015 - , li7ni6o2015 - , li5mn2co2o83 + , li5mn2ni2o8 are calculated
论文重点研究了正极材料电子结构，通过对尖晶石型锰系材料模型li5mn4o83 +和li5mn12o24 -和层状结构的li7co6o2015 - 、 li7ni6o2015 -模型以及掺杂模型li5mn2co2o83 + 、 li5mn2ni2o8的计算，得到了各个原子簇体系的总能量、净电荷分布、原子重叠布居值。 |
