摘要
采用自洽场离散变分Xα 计算方法 ,结合红外辐射性能测试 ,研究了Fe2 O3-MnO2 -CuO -Co2 O3尖晶石AB2 O4 体系的结构与能级分布状态。结果表明 ,[AO4 ]四面体中的A—O键 (共价键和离子键 )的键强明显强于 [BO6 ]八面体中的B—O键的键强 ,因而与处于四面体位置上的过渡金属离子相比 ,处于八面体位置上的过渡金属离子之间更易于产生电子跃迁。能级分布状态表明
Electron structure and energy level distribution of Fe2O3-MnO2 -CuO-Co2O3 system AB2O4 spinel were calculated by self-consult charge-discrete variation-Xα (SCC-DV-Xα ) method, and infrared radiate characteristics of the materials were measured. The results show that electron transition between transitional metal ions with different valences in octahedral sites is significantly more available than that in tetrahedral sites because of much larger bond strength of A-O in [AO4] tetrahedron than that of B-O in [BO6] octahedron. It is identified by calculation of energy level distribution that electron transfer between transitional metal ions with different valences in octahedral sites contributes greatly to the generation of infrared radiation in wave band below 5 μm.
出处
《硅酸盐学报》
EI
CAS
CSCD
北大核心
2002年第5期545-549,共5页
Journal of The Chinese Ceramic Society
基金
武汉市"晨光"计划资助项目 (995 0 0 40 88G)
湖北省重点新产品计划资助项目 (鄂科发计字 [2 0 0 1] 3 0 4)
湖北省重点科技攻关资助项目 (2 0 0 1AA10 3B0 2 )
