六方WO_3晶体形貌模拟及最佳纳米尺度计算研究  

Simulation of crystal surface morphologies and calculation of minimum and optimum nano-particles of Hexagonal WO_3

作　　者：熊晓玲[1] 李兴亮[1] 罗顺忠[1] 魏洪源[1] 

机构地区：[1]中国工程物理研究院核物理与化学研究所,四川绵阳621900

出　　处：《计算机与应用化学》2013年第4期357-360,共4页Computers and Applied Chemistry

基　　金：装备预先研究项目;中国工程物理研究院科技发展基金(2012B0301034);国家自然科学基金(223900)

摘　　要：采用量子化学计算软件Material Studio的Morphology模块,运用BFDH法则详细预测了六万WO_3颗粒的纳米晶体形貌,模拟计算结果表明,六方WO_3纳米晶体的(110)面为最易外显面,显示几率达到76.43%。在模拟的稳定晶体结构基础上,运用晶体化学和纳米科技的基本原理,通过计算六方WO_3不同粒径大小的总晶胞数、总原子数以及表层晶胞数、表层原子数和表层活性原子比例,分析和讨论了结构稳定性和化学活性与粒径的关系,得出六方WO_3纯组分的最佳粒径范围为(120-140)nm。The hexagonal WO3（h-WO3） Crystal Model is conducted using the Bravais-Friedel Donnay-Harker（BFDH） method of Morphology of Materials Studio. Calculation results show that the face（l i o） of h-WO3 crystal is the easiest explicit surface, and its proportion is 76.43 %. On the basis of the characterization of the crystal structure, the minimum dimension of nano-h-WO3 was assumed by means of crystal chemistry fundamentals and nanometer science and technology. The crystal cell numbers, the atomicity, the molecule, the surface layer atomicity and its proportion are calculated respectively. The coherent relationship between structural stability and the chemical activity and the dimension of the title compound particles was analyzed and discussed. The optimum dimension range of h-WO3 crystal nano-particle was themretically divined to be about （120 -140） nm.

关 键 词：六方WO3晶体形貌预测 最佳纳米尺度 

分 类 号：TP15[自动化与计算机技术—控制理论与控制工程]