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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...
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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,...
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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
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在低温下预测的Ag2S (硫化银) 的结构

Stanislav I Sadovnikov1, Maksim G Kostenko1, Aleksandr I Gusev1

  • 1Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990 Ekaterinburg, Russia.

Nanomaterials (Basel, Switzerland)
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概括

研究人员使用进化算法发现了超越传统阿坎石的新低温硫化银 (Ag2S) 阶段. 这些新的低对称性结构在能量上是有利的,可能会导致具有增强性质的新材料.

关键词:
晶体结构预测和预测弹性常量是弹性的常量.电子结构 电子结构形成的 合性 合性.硬度 硬度 硬度 硬度机械稳定性 机械稳定性银硫化物是一种硫化物.

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科学领域:

  • 材料科学 材料科学 材料科学
  • 固态化学 固态化学
  • 计算材料设计设计 计算材料设计

背景情况:

  • 硫化银 (Ag2S) 存在于已知的阶段,如立方阿根廷石和单临阿甘石.
  • 传统上,单烯酸阿甘被认为是硫化银的唯一低温相.
  • 之前的研究只暗示了其他潜在的低温Ag2S结构,缺乏系统的方法.

研究的目的:

  • 通过使用进化算法对新型低温硫化银 (Ag2S) 阶段进行综合搜索.
  • 调查预测的Ag2S结构的能量有利性和机械稳定性.
  • 探索合成具有潜在改进材料性能的新Ag2S相的潜力.

主要方法:

  • 利用进化算法对潜在的Ag2S晶体结构进行广泛的搜索.
  • 考虑的Ag2S相具有立方,四边形,正边形,三边形,单临床和三临床对称性.
  • 计算的凝聚力能量,形成,弹性刚性常数,和电子密度的预测阶段的状态.

主要成果:

  • 确定了超出单临床阿坎提特的能量有利的低对称性Ag2S相.
  • 通过弹性刚度常数计算,确定预测的Ag2S结构的机械稳定性.
  • 计算了新预测的Ag2S阶段状态的电子密度.

结论:

  • 在能量方面,低对称性Ag2S相的形成是最有利的.
  • 该研究预测存在新的低温硫化银结构.
  • 这些发现表明,有可能合成具有潜在增强性能的新型Ag2S材料.