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Structures of Solids02:22

Structures of Solids

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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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Ionic Crystal Structures02:42

Ionic Crystal Structures

14.4K
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...
14.4K
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

9.6K
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
9.6K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.6K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.6K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

42.7K
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 the dxy,...
42.7K

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相关实验视频

Updated: Jul 11, 2025

Author Spotlight: High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography
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Author Spotlight: High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography

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数据驱动的基于分数的模型用于生成具有自适应晶体细胞的稳定结构.

Arsen Sultanov1, Jean-Claude Crivello1,2, Tabea Rebafka3,4

  • 1Univ Paris Est Creteil, CNRS, ICMPE, UMR 7182, 2 rue Henri Dunant, 94320 Thiais, France.

Journal of chemical information and modeling
|November 10, 2023
PubMed
概括
此摘要是机器生成的。

这项研究引入了一种新的机器学习模型,用于生成新的,稳定的晶体结构. 该方法独特地学习并产生晶格,使得具有特定性质的材料的设计成为可能.

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相关实验视频

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Author Spotlight: High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography
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科学领域:

  • 材料科学 材料科学 材料科学
  • 计算化学的计算化学
  • 机器学习 机器学习

背景情况:

  • 发现新的功能性和稳定的材料是复杂和具有挑战性的.
  • 由于周期性和对称性约束,生成晶体结构存在独特的困难.

研究的目的:

  • 开发一种机器学习生成模型,用于创建具有化学稳定性和组成等所需性质的新晶体结构.
  • 解决结晶结构生成的挑战,包括晶格和原子位置的确定.

主要方法:

  • 适应基于分数的概率模型,使用冷却的朗格温动力学来生成晶体.
  • 引入了一种新的方法,在这种方法中,结晶格子是学习的,并与原子位置一起生成.
  • 使用了尊重对称性约束的多图形晶体表示.

主要成果:

  • 该模型成功地在各种化学系统和晶体组之间生成新的候选晶体结构,而无需重新训练.
  • 多图形表示提供了计算优势,并提高了生成结构的质量.
  • 通过对现有生成模型进行比较分析来证明模型的能力.

结论:

  • 拟议的机器学习模型提供了一种强大而灵活的方法,用于 de novo 晶体结构的生成.
  • 这种方法通过克服传统的局限性,推进了具有定制性质的新材料的设计.