(昆明理工大學 稀貴及有色金屬先進材料教育部重點實驗室，
云南省新材料制備與加工重點實驗室， 昆明 650093)
摘 要: 采用基于密度泛涵理論的第一性原理平面波贗勢方法, 在一般梯度近似下計算Ag6Sn2O4晶體的布居和鍵長， 分析其分波態(tài)密度以及電荷等密度分布， 研究Ag6Sn2O4晶體的電子結構和成鍵特性。 結果表明： 在發(fā)生原位反應之后， 生成的Ag6Sn2O4晶體中主要是O原子的2p電子軌道與Sn原子的5s、 5p電子軌道中的電子成鍵結合， 其中O原子和Sn原子之間的成鍵能力要強于O原子和Ag原子之間的成鍵能力， 錫氧結合生成SnO2顆粒鑲嵌在銀的基體中， 與實驗結果比較吻合。
關鍵字: Ag6Sn2O4晶體； 密度泛涵理論； 成鍵特性； 電子結構
（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
