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Valence Bond Theory02:42

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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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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
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Octahedral Symmetry Modification Induced Orbital Occupancy Variation in VO2.

Dooyong Lee1,2, Taewon Min1, Jiwoong Kim1

  • 1Department of Physics, Pusan National University, Busan 46241, Korea.

The Journal of Physical Chemistry Letters
|December 27, 2021
PubMed
Summary
This summary is machine-generated.

Altering octahedral symmetry in vanadium dioxide (VO2) films influences its insulator-metal transition (IMT). Higher symmetry decreases the transition temperature by modifying electronic bandwidth and V-O hybridization.

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Oxide Electronics

Background:

  • Complex oxides possess tunable functional properties influenced by octahedral symmetry.
  • Vanadium dioxide (VO2) exhibits a near-room-temperature insulator-metal transition (IMT) linked to structural changes.

Purpose of the Study:

  • To elucidate the role of octahedral symmetry in VO2 on its insulator-metal transition (IMT) characteristics.
  • To investigate how structural modifications impact the electronic properties and IMT behavior of VO2.

Main Methods:

  • Experimental analysis of crystal and electronic structures.
  • Computational modeling using density-functional-theory (DFT) calculations.
  • Focus on monoclinic VO2 films with varying octahedral symmetry.

Main Results:

  • High octahedral symmetry in VO2 films leads to an expanded apical V-O length, increasing conduction band bandwidth by reducing V 3d-O 2p hybridization.
  • This structural change enhances interdimer hopping energy, consequently lowering the insulator-metal transition temperature.
  • Despite increased electron correlation due to shorter V-V chains, octahedral symmetry effectively controls IMT characteristics by altering orbital occupancy.

Conclusions:

  • Octahedral symmetry is a critical parameter for tuning the insulator-metal transition (IMT) in vanadium dioxide (VO2).
  • Modulating octahedral symmetry offers a pathway to control the IMT temperature and electronic properties of VO2 films.