摘要
采用自洽场离散变分Xα(SCC -DV -Xα)方法对纯V2 O5 及夹层V2 O5 的能带结构、态密度、键强度、电子集居数等进行了研究 .结果表明 ,Li+引入V2 O5 层间的最佳位置是在双键氧之下 (或之上 ) ,且靠近层的中心位置 ,此时它与周围原子间的作用力非常微弱 ,并且材料的导电性增强 ,使夹层复合材料Li+注入
The energy band struture, density of state, bond strength and Muliken charge distribution in V 2O 5 and intercalated V 2O 5 were studied by SCC-DV-X α method. The results show that the optimum position of Li + ions intercalated into V 2O 5 layers is underneath (or above) the double-bond oxygen atoms and close to the central position. The weak interaction between the Li + and the adjacent atoms leads to the improvement of conductivity of the materials. This is explained as the reason for the excellent intercalation/deintercalation reversibility for Li + ions and good optical performance of the material.
出处
《分子科学学报》
CAS
CSCD
2001年第2期71-76,共6页
Journal of Molecular Science
基金
国家自然科学基金资助项目 ( 5980 2 0 0 9)
湖北省自然科学基金资助项目 ( 99J0 53 )
