(昆明理工大学 稀贵及有色金属先进材料教育部重点实验室，
云南省新材料制备与加工重点实验室， 昆明 650093)
摘 要: 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。
关键字: Ag6Sn2O4晶体； 密度泛涵理论； 成键特性； 电子结构
（Key Laboratory of Advanced Materials of Precious-Nonferrous Metals,
Ministry of Education, Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology,
Kunming 650093, China）
Abstract: 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.
Key words: Ag6Sn2O4 crystal; density-functional theory; bonds characteristic; electron structure
