Cr_2O_3晶体形貌模拟及纳米参数的计算研究  

Study of Simulation of Cr_2O_3 Crystal Morphologies and Calculation of the Parameters of Anon-Cr_2O_3

作　　者：肖兵[1] 李晓东[1] 张荔[1] 吴也[1] 

机构地区：[1]中国地质大学材料科学与化学工程学院,湖北武汉430074

出　　处：《广州化工》2008年第5期54-57,共4页GuangZhou Chemical Industry

摘　　要：介绍了量子化学计算软件Material Studio的Morphology模块,采用BFDH法则对氧化铬晶体进行形貌模拟,得到其(001)和(001)为最易外显面,显示几率达30.6435%。在晶体结构的基础上,运用晶体化学和纳米科技的基本原理,通过计算氧化铬不同粒径大小的总晶胞数、总原子数、总分子数目、以及表面原子数、晶胞数和表面原子所占的比例,分析和讨论了结构稳定性和化学活性与粒径的关系。对计算结果进行分析,得到氧化铬的最佳纳米化尺度是110nm。The morphology of the quantum chemistry software Material Studio was introduced. Using the BFDH law, the specific characteristics of trigonal Cr2O3 were detected, the surface of Cr2O3 showed（001） and （001）, and their proportion was 30.64355107 %. On the basis of the characterization of the crystal structure, the minimum dimension of nano-Eu2O3 was assumed by means of crystal chemistry fundamentals and nanometer science and technology. Applied some theories of crystal chemistry and nano technology, the crystal cell numbers, the atomicity, the molecule, the surface layer atomicity and its proportion were calculated respectively. In addition, 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 of its nano-particle was themretically divined to be about 110 nm.

关 键 词：氧化铬 形貌模拟 纳米结构 最佳纳米尺度 

分 类 号：TQ424.25[化学工程] O6-041[理学—化学]