摘要
运用含时密度泛函B3LYP方法6-31G(d)基组水平上,计算了二氧化硅一维纳米材料单链(1NL)、双链(2NL)以及含羟基单链(1NLW)、双链(2NLW)与尺寸相关的电子吸收光谱,并从电子结构和态密度角度对其进行分析。无羟基结构的紫外吸收光谱较强峰的频率随尺寸减小红移,含羟基结构随尺寸减小明显蓝移。分析表明羟基上的H与Si相互作用使分子未占据轨道能量明显升高,造成结构吸收光谱随尺寸变小蓝移,羟基的加成可以改变二氧化硅纳米结构的光学性质。紫外吸收光谱研究以及对羟基作用的确定对SiO2纳米材料的深入研究具有指导意义。
On the basis of 6-31G（d） of DFT B3LYP method,one dimensional nanostructures silica single-chain（1NL）,double-stranded（2NL） and hydroxy-containing single-stranded（1NLW）,doublechain（2NLW） and size-related electronic absorption spectra are calculated and analyzed from the perspective of electronic structure and density of states.Non-hydroxyl structure UV absorption spectra strong peak frequency redshifts as size decreases,while hydroxyl structure size blueshift Analysis showed that H and Si interaction molecular in hydroxyl which unoccupied orbital energy increased significantly,resulting in structures absorption spectra blue shift,addition of hydroxyl groups can change the optical properties of nano-structured silica.The research of UV absorption spectra and ascertain hydroxy funcation are of great guiding significance to SiO2 nano-materials in-depth study.
出处
《价值工程》
2011年第6期88-89,共2页
Value Engineering
基金
中央高校基本科研业务费。课题名称:硬组织植入物的等离子体界面设计基础研究
编号:ZXH2010D021
