苯甲酸单晶的制备及晶体结构, 能带结构和光学性质的第一性原理计算.docVIP

苯甲酸单晶的制备及晶体结构、能带结构和光学性质的第一性原理计算 李镇江1，(， 黄俊娥1， 孟阿兰2 (青岛科技大学 1.机电工程学院； 2.化学与分子工程学院，山东 青岛 266042) 摘要：合成了了化合物苯甲酸（C6H5COOH），并通过X射线单晶衍射对其结构进行了测定。该化合物属于三斜晶系，P-1空间群，晶胞参数为a = 0.5156(8)nm, b = 0.5521(8)nm, c = 2.2049(3)nm,α = 97.19°, V = 0.6228(16)nm3, Z = 18。本文采用基于密度泛函理论的第一性原理平面波赝势方法的CASTEP计算模块研究了苯甲酸晶体的基态性质，包括几何优化后的态密度、能带结构和基本的光学函数。利用精确计算的能带结构和态密度分析了苯甲酸单晶材料的反射谱、吸收谱和介电函数，为苯甲酸单晶材料在光、电领域的应用提供了理论依据。 关键词：第一性原理；光学性质；密度泛函理论；能带结构 中图分类号：O481.1 O766+.3 文献标识码：A Synthesis, Crystal Structure, first-principle Calculation on Band Structures and Optical Properties of Benzophenone LI Zhen-jiang1，*，HUANG Jun-e1，MENG A-lan2 College of Electromechanical Engineering; 2. College of Chemistry Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266061, Shandong, P. R. China) Abstract：The crystal of the title compound， (C7H6O2)，has been prepared and structurally determined by X-ray single-crystal diffraction. It crystallize in the triclinic system, space group P-1 with a = 0.5156(8)nm, b = 0.5521(8)nm, c = 2.2049(3)nm,α = 97.19°, V = 0.6228(16)nm3, Z = 18. Our first-principle calculations are performed with CASTEP code in MS Modeling based on the plane wave basis set. The properties in static case, including band structure, density of states (DOS) and optical properties, were calculated by the CASTEP method, which based on the density functional theory (DFT) using a plane-wave expansion of the wave functions. We have analyzed the dielectric constant, the absorption and reflectivity spectra according to the calculated band structure and the density of states (DOS). The calculated results were well agree to the experiment value, which can provide theoretical foundation for the vide applications of benzophenone single crystal material. Key words：first-principle calculation; optical properties; DFT method; band structure 晶体是物质存在的一种最普遍的形式，晶体结构的研究在从“分子化学”到“材料化学”的发展过程中发挥着重要作用。另一方面，物质的晶体结构决定了它的物理和化学性质，因此，从理论上探索物质晶体结构与性能的关系具有重要意义[1]。 苯甲酸（C6H5COOH）又称安息香酸鳞片状或针状结晶用作制药和染料的中间体制取