【作者】 周静； 陈文； 徐庆； 顾少轩；

【Author】 ZHOU Jing;CHEN Wen;XU Qing;GU Shao-xuan Institute of Materials Science and Engineering Wuhan University of Technology State Key Laboratory of Advanced Technology for Materials Synthesis and Processing,Wuhan University of Technology,Wuhan, 430070, China

【机构】 武汉理工大学材料科学与工程学院；

【摘要】 采用自洽场离散变分X_α（SCC DV X_α）方法对纯V₂O₅及V₂O₅复合薄膜不同状态的O_1s轨道电子态密度和键强度等进行了研究;采用X射线光电子能谱（XPS）分析了V₂O₅结构中氧的化学状态.计算结果与实验结果对比发现,V₂O₅结构中存在四种状态的氧,聚合物（PEO）或聚合物（PEO）-Li⁺嵌入V₂O₅结构主要存在于层间的位置,层间物质的引入导致双键氧的含量降低,三键氧的含量增加.更多还原

【Abstract】 The density of states of electrons and bond strength with O_l2 orbits for different state in V₂O₅ and V₂O₅composite film were studied with SCC-DV-X_α method. Chemical state of oxygen was analyzed by XPS in V₂O₅structure. Compared with the experiment results, the computed results show that four states for oxygen are exhibited inthe V₂O₅ structure. The content of double-bond oxygen decreases and the content of triple-bond oxygen increases withthe intercalation of polymer or polymer-Li⁺ to the central position of the V₂O₅ structure.更多还原