The optimized preparation conditions were pre - sintering temperature of 910 , sintering temperature of 1100 and keeping temperature duration for 6 hours . for sno _ 2 ceramic target , the optimized preparation conditions were pre - sintering at 1100 , sintering at 1500 and keeping temperature duration for 6 hours 其最佳工艺条件为: 910预烧, 1100烧结并保温6小时;而制备透明导电薄膜sno _ 2陶瓷靶材的最佳工艺条件为:预烧、烧结温度分别为1100和1500同时保温6小时。
In this thesis , three systems , namely , perfect and defect sno _ 2 ( 110 ) surfaces , ti and ru - doped surfaces and the adsorptions of small molecules on above perfect surfaces have been studied in details by using the first - principles method with the combination of pseudopotential plane - wave and atomic basis sets . the structural stability , surface states and the surface chemistry of undoped and metal doped sno _ 2 ( 110 ) surfaces have been discussed , which can provide the theoretical rules to improve the surface properties of this special functional material 为了深入了解sno _ 2表面的电子结构本质及其化学反应性质,本论文采用赝势平面波和原子轨道基组相结合的第一性原理方法,详细考察了三种类型体系,即sno _ 2 ( 110 )完整和缺陷表面、 ti和ru掺杂表面、以及典型小分子在上述完整表面的吸附,揭示了sno _ 2 ( 110 )及其金属掺杂表面的构型稳定性、表面态及其对表面化学反应性的影响,为该类型表面功能材料的改性提供理论依据。
