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Properties of Transition Metals02:58

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Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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Luminescence, the emission of light by a substance that has absorbed energy, is a process that involves the interaction of molecules with light. The energy-level diagram, or Jablonski diagram, is a graphical representation of these interactions, illustrating the various states and transitions a molecule can undergo. In a typical Jablonski diagram, the lowest horizontal line represents the ground-state energy of the molecule, which is usually a singlet state. This state represents the energies...
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The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
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Phase transition of titanium dioxide based on quantum dynamics.

Bing Zhang1,2,3, Shengbin Chen3, Yang Yang3

  • 1National Engineering Research Center of New Energy Power Generation, North China Electric Power University, Beijing 102206, People's Republic of China. binhu@ncepu.edu.cn.

Physical Chemistry Chemical Physics : PCCP
|August 21, 2023
PubMed
Summary
This summary is machine-generated.

Researchers revealed the brookite-to-columbite phase transition mechanism in titanium dioxide (TiO2) crystals using quantum dynamics simulations. This study provides insights into regulating TiO2 crystal phases and understanding polymorph transitions.

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Quantum Chemistry

Background:

  • Polymorphic materials exhibit diverse characteristics determined by their structural features.
  • Understanding phase transitions is crucial for designing materials and creating novel substances with specific properties.

Purpose of the Study:

  • To elucidate the phase transition mechanism of titanium dioxide (TiO2) from the brookite to the columbite phase.
  • To provide a theoretical basis for regulating TiO2 crystal phase composition and understanding polymorph transitions.

Main Methods:

  • Quantum dynamics simulations were employed to investigate the phase transition.
  • Simulated X-ray diffraction (XRD) spectra of various states were analyzed.
  • Tracking of Ti-O bond breakage and formation was performed.
  • Connectivity of [TiO6] octahedra was counted.
  • The Lindemann parameter was calculated.

Main Results:

  • The reconstructive phase transition mechanism of brookite-to-columbite TiO2 was successfully revealed.
  • Key structural changes and bond dynamics during the transition were identified.

Conclusions:

  • The study provides a detailed mechanism for the brookite-to-columbite TiO2 phase transition.
  • Findings are expected to aid in the theoretical regulation of TiO2 crystal phases and polymorph transition mechanisms.