密度泛函研究
( 1. 中南大学 资源加工与生物工程学院， 长沙 410083;
2. 湖南文理学院 化学化工系， 常德 415000)
摘 要: 采用基于密度泛函-赝势的量子化学方法研究了一水硬铝石(α-AlOOH)晶体及其（010）表面的原子和电子结构。 研究表明： GGA-PBE几何优化得到的晶体结构参数与实验测定数据相符；通过体相原子间重叠布局分析确定了α-AlOOH（010）表面最容易解理的位置； 通过一系列测试计算选择原子层数为4， 真空层厚度为7.5Å的slab模型模拟α-AlOOH（010）表面， 结果表明表面原子发生弛豫， 且驰豫表面的表面能为0.491J/m2； 根据表面态密度分析、表面原子排布情况和前线轨道理论推测， 阴离子捕收剂很难与一水硬铝石（010）的表面Al原子间发生化学作用， 却容易与水硬铝石（010）的表面H原子相互作用。
关键字: 密度泛函理论； 一水硬铝石(α-AlOOH)； 体相； （010）表面
（ 1. School of Resource Processing and Bioengineering,
Central South University, Changsha 410083, China;
2. Department of Chemistry and Chemical Engineering,
Hunan University of Arts and Science, Changde 415000, China）
Abstract: Geometry and electron structure of diaspore(α-AlOOH) bulk and (010) surface were studied by DFT-pseudopotential Method. The calculated bulk structural parameters of GGA-PBE methods are found to be in good agreement with experimental value. The possible cleavage position is determined according to overlap population. α-AlOOH (010) surface is simulated with a four layers thickness and 7.5Å vacuum width slab model through test calculating. Relaxation are found on α-AlOOH (010) surface, the relaxed surface energy is calculated to be 0.491J/m2. According to the surface atom configuration, density of state analysis and frontier orbital theory, it is assumed that anion collectors such as sodium oleate would react with surface hydrogen atoms through H-bond of α-AlOOH(010) surface rather than chemically react with aluminum atoms of α-AlOOH(010) surface.
Key words: density functional theory; diaspore(α-AlOOH); bulk; (010) surface
