TiO2-B纳米颗粒的形状
Yuri G Andreev1, Pooja M Panchmatia, Zheng Liu
1School of Chemistry, University of St Andrews , St Andrews KY16 9ST, U.K.
Journal of the American Chemical Society
|April 10, 2014
概括
确定纳米粒子形状是很困难的,特别是对于小的,聚合的粒子. 这项研究引入了一种粉末衍射方法来改进纳米粒子形状,揭示了TiO2-B纳米粒子的表面氧化.
科学领域:
- 材料科学 材料科学 材料科学
- 纳米技术纳米技术
- 晶体学 晶体学是指结晶学.
背景情况:
- 纳米粒子形状显著影响材料特性.
- 描述纳米级颗粒的精确形状,特别是那些容易聚合的颗粒,是一个重大挑战.
研究的目的:
- 开发和验证用于确定纳米粒子形状的结构精细化程序,使用粉末衍射数据.
- 调查二氧化-B (TiO2-B) 纳米粒子观察到的形状的结构特征和潜在原因.
主要方法:
- 使用德拜公式与基于蒙特卡洛的优化相结合,以改善结构.
- 应用原子模型和分子动力学模拟来分析纳米粒子组合.
- 使用粉末衍射数据来确定形状.
主要成果:
- 通过开发的粉末衍射方法,成功确定了TiO2-B纳米粒子的形状.
- 原子模型和分子动力学模拟确定了表面基化作为确定形状和结构特征的原因.
结论:
- 报告的结构精细化程序是有效的,以确定小的形状,聚合纳米粒子.
- 表面化在定义TiO2-B纳米粒子的形状和结构方面发挥着至关重要的作用.
相关概念视频
Ionic Crystal Structures
18.0K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
18.0K
Coordination Number and Geometry
15.6K
For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
15.6K
Molecular Shapes
53.5K
Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
Two regions of electron density in a diatomic...
Two regions of electron density in a diatomic...
53.5K
Valence Bond Theory
8.9K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.9K
Crystal Field Theory - Tetrahedral and Square Planar Complexes
47.5K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than...
47.5K


