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Related Concept Videos

Valence Bond Theory02:42

Valence Bond Theory

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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...
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Metallic Solids02:37

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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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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
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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Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
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Coordination Number and Geometry02:57

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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.
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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DFT study of the binary intermetallic compound NdMn2 in different polytypic phases.

Murad Murad1, Zahid Ali2,3, Shahid Mehmood1

  • 1Department of Physics, University of Malakand, Chakdara, Dir (Lower), 18800, KP, Pakistan.

Journal of Molecular Modeling
|January 27, 2025
PubMed
Summary

This study investigates NdMn2 polytypes, finding the C36 phase is antiferromagnetic with lower resistivity. The C14 phase exhibits excellent mechanical properties, suggesting its suitability for demanding applications requiring high strength and durability.

Keywords:
Density functional theoryElectronic propertiesLaves phase intermetallicsMagnetic propertiesPolytypic phases

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Materials Science

Background:

  • Investigates structural stability, magnetic order, electronic, elastic, and thermoelectric properties of NdMn2 in C15, C14, and C36 polytypic phases.
  • Magnetic susceptibility indicates antiferromagnetic (AFM) order in C36 and paramagnetic (PM) in C14/C15 phases.
  • Confirms metallic nature across all phases via band profiles and electrical resistivity.

Purpose of the Study:

  • To comprehensively investigate the physical properties of NdMn2 in its different polytypic phases.
  • To determine the magnetic ordering and electronic behavior of NdMn2 polytypes.
  • To evaluate the mechanical stability and potential applications of NdMn2 based on its elastic properties.

Main Methods:

  • Employs density functional theory (DFT) for comprehensive property investigation.
  • Utilizes BoltzTraP code for magnetic susceptibility and electrical resistivity calculations.
  • Calculates elastic constants using IRELAST code within WIEN2k software.

Main Results:

  • NdMn2 exhibits AFM in C36 and PM in C14/C15 phases.
  • All polytypes show metallic behavior; C36 phase has the lowest electrical resistivity.
  • C14 phase demonstrates high Young and Bulk moduli, indicating mechanical robustness.

Conclusions:

  • NdMn2 polytypes possess distinct magnetic and electronic properties.
  • The C36 phase is promising for applications benefiting from lower resistivity.
  • The C14 phase is a strong candidate for high-strength, durable material applications.