摘要
用量子化学离散变分ｘα自洽场方法对金属－陶瓷界面电子结构进行研究，讨论原子基组对电子结构的影响，“固体原子”基的计算结果更接近于固体，计算结果表明表面Ｍｇ—Ｏ键不如固体内部Ｍｇ—Ｏ键强。
The electronic structure of MgO/Ag interface was studied by DV X α method. The “solid atom”bases were employed for the cluster calculation. The results show that the eleetronic structure for MgO using“solid atom”bases are good agreement with the solid state. The bond order of Mg O in surface is smaller thah that of in the solid.
基金
国家自然科学基金委与国家高技术新材料领域专家委联合资助重大项目
关键词
金属
陶瓷
电子结构
原子簇模型
界面
量子化学
metal ceramic interface
cluster
electronic stucture
DV X α method ,
