纳米棒IrO_2的制备及其电子结构的第一性原理研究  

Preparation of IrO_2 Nanorods and First-principle Study for Its Electron Structure

作　　者：汪广进[1] 徐甜[1] 程凤[1] 余意[1] 叶东浩[1] 梁聪[1] 潘牧[1] 

机构地区：[1]武汉理工大学材料复合新技术国家重点实验室,武汉430070

出　　处：《武汉理工大学学报》2012年第12期1-4,共4页Journal of Wuhan University of Technology

基　　金：国家重点基础研究发展计划("973"项目)(2012CB215504)

摘　　要：以三氯化铱为铱源,通过溶胶-凝胶法在惰性气氛中合成了IrO2纳米棒。利用X-射线衍射(XRD)和透射电子镜(TEM)等测试手段对纳米棒的物相组成和形貌结构进行了表征。此外,采用基于密度泛函理论的第一性原理平面波赝势法,选用广义梯度近似(GGA)势函数对金红石型IrO2的几何结构与电子结构进行了计算,并对其电子态密度及成键特性进行了分析。The IrO2 nanorods were prepared with iridium trichloride as material by sol-gel method under inert atmosphere.X-ray diffraction（XRD） and transmission electron microscope（TEM） technologies were used to characterize phase composition and morphology and structure of the nanorods.Based on first principles density functional theory pseudo potential plane wave method,the generalized gradient approximation（GGA） were employed to calculate crystal geometry and electronic structure of rutile IrO2,after then the electronic density of states and charge density distribution and bonding characteristics of iridium oxide crystal were analyzed.

关 键 词：IrO2纳米棒 溶胶-凝胶法 第一性原理 电子结构 成键特性 

分 类 号：TM911.4[电气工程—电力电子与电力传动]