The atomic arrangement of tungsten disulfide presents a highly ordered and unique pattern in different dimensions and scales, which plays a decisive role in its physical and chemical properties.
In the two-dimensional plane, taking the common hexagonal tungsten disulfide as an example, the atomic arrangement constructs a stable and regular structure. Each tungsten atom is surrounded by six sulfur atoms in an octahedral coordination manner, forming a basic structural unit. Specifically, the tungsten atom is located at the center of the octahedron, and the six sulfur atoms are evenly distributed at the vertex positions of the octahedron. This coordination mode makes the tungsten atom and sulfur atoms closely connected by covalent bonds. The formation of covalent bonds is due to the strong overlap of the electron clouds between the atoms, and the electron cloud is highly shared between the atoms, endowing this connection with high stability and strength. In the plane, each sulfur atom is connected to three tungsten atoms, and numerous such structural units are spread out in a two-dimensional plane in the form of a hexagonal grid to form a layer of tungsten disulfide. In this layer structure, the atomic arrangement presents a high degree of symmetry and periodicity. The side length and angle of each hexagonal grid have specific values, ensuring the regularity of the planar structure.
In three-dimensional space, tungsten disulfide is composed of numerous two-dimensional layered structures stacked together through van der Waals forces. Van der Waals forces are a kind of weak intermolecular force, which tightly combines layer after layer of two-dimensional structures together, but also allows a certain relative sliding between layers. During the stacking process, there is a specific relative position relationship between the atoms of different layers. Common stacking modes include the ABAB type, etc. In this stacking mode, the atomic positions of adjacent layers are 错开 from each other, forming an ordered stacking pattern, which further enhances the stability of the three-dimensional structure. This three-dimensional structure makes tungsten disulfide exhibit different physical properties in different directions. For example, in the direction parallel to the layer plane, due to the effect of covalent bonds within the layer, the atoms are closely combined, and electron transmission is relatively smooth, making tungsten disulfide have a certain electrical conductivity in this direction. In the direction perpendicular to the layer plane, electron transmission is hindered by van der Waals forces, and the electrical conductivity is poor, showing obvious electrical anisotropy. At the same time, the van der Waals forces between layers enable tungsten disulfide to slide relative to each other when subjected to external forces, thus showing good lubricating performance.
In addition, in some special preparation conditions or at microscopic defect sites, the atomic arrangement of tungsten disulfide may change locally. For example, during the crystal growth process, if there are impurity atoms or slight fluctuations in the growth conditions, point defects (such as vacancies, interstitial atoms) or line defects (such as dislocations) may occur. These defects will disrupt the normal arrangement order of atoms and have an impact on the electrical, optical, and mechanical properties of tungsten disulfide. A vacancy defect may change the distribution and transmission path of electrons and affect its electrical performance. A dislocation defect may affect the mechanical properties of the material. When subjected to stress, it may become a stress concentration point and change the deformation behavior of the material.
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