银氧化锡电子结构的第一性原理

First-principles study on electronic structure of Ag-SnO_2

采用基于密度泛涵理论的第一性原理平面波赝势方法,在一般梯度近似下计算Ag6Sn2O4晶体的布居和键长,分析其分波态密度以及电荷等密度分布,研究Ag6Sn2O4晶体的电子结构和成键特性。结果表明:在发生原位反应之后,生成的Ag6Sn2O4晶体中主要是O原子的2p电子轨道与Sn原子的5s、5p电子轨道中的电子成键结合,其中O原子和Sn原子之间的成键能力要强于O原子和Ag原子之间的成键能力,锡氧结合生成SnO2颗粒镶嵌在银的基体中,与实验结果比较吻合。

Using a first-principles plane-wave pseudopotential method, the charge population and bond lengths, partial electron density of states and contour of charge density of Ag6Sn2O4 were studied by generalized-gradient approximation（GGA）. The electron structure, bonds characteristic of Ag6Sn2O4 were investigated. It is found that 2p electronics orbit of O atoms bonding combines with 5s, 5p electronic orbits of Sn atoms and the chemical bond between O and Sn atom is stronger than that between O and Ag in Ag6Sn2O4 crystal after the reactive synthesis. The O atoms will combine with Sn atom to form the grain of SnO2 and inset in the body of silver.