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Related Concept Videos

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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Metallic Solids02:37

Metallic Solids

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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.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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Ionic Crystal Structures02:42

Ionic Crystal Structures

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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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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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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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Crystal Field Theory - Octahedral Complexes02:58

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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...
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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

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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...
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Fabricating van der Waals Heterostructures with Precise Rotational Alignment
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On the atomic structure of two-dimensional materials with Janus structures.

Danil W Boukhvalov1,2

  • 1College of Science, Institute of Materials Physics and Chemistry, Nanjing Forestry University, Nanjing 210037, P. R. China. danil@njfu.edu.cn.

Physical Chemistry Chemical Physics : PCCP
|April 13, 2022
PubMed
Summary

Structural disorder hinders the experimental realization of 2D Janus materials like MoSSe. Differences in metal-sulfur and metal-selenium bonds cause energetic instability, impacting synthesis strategies for novel 2D materials.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Two-dimensional (2D) Janus structures offer unique properties but face challenges in experimental synthesis.
  • Theoretical models predict promising applications for 2D Janus materials, contrasting with limited real-world fabrication.

Purpose of the Study:

  • To investigate the impact of structural disorder on the stability of various 2D Janus compounds, including MoSSe, SnSSe, PtSSe, In2SSe, and GaInSe2.
  • To elucidate the reasons behind the difficulties in experimentally realizing 2D Janus structures.
  • To provide insights for the future discovery and synthesis of stable 2D Janus materials.

Main Methods:

  • First-principles calculations were employed to analyze the energetic favorability of different structural configurations.
  • The study examined the role of bond differences (metal-sulfur vs. metal-selenium) and interlayer interactions in material stability.
  • Thermodynamic considerations, including entropic contributions to free energy, were evaluated.

Main Results:

  • Calculations reveal that asymmetry in metal-sulfur and metal-selenium bonds leads to structural frustration, making Janus structures less stable than disordered allotropes.
  • This energetic unfavorability explains the experimental challenges in synthesizing these materials.
  • In bulk materials, dipole-dipole interactions can counteract frustration for compounds with large dipole moments, but entropy reduces the stability of ordered Janus structures.

Conclusions:

  • The inherent structural frustration due to bond asymmetry is a key barrier to realizing 2D Janus materials.
  • Understanding these energetic and entropic factors is crucial for guiding the design and synthesis of novel 2D materials.
  • Recommendations are provided to facilitate the discovery and successful fabrication of 2D Janus structures.