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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.
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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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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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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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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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The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect.
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt-Ru Alloys.

Hongbo Shi1, Pekka Koskinen2, Ashwin Ramasubramaniam3

  • 1Department of Chemical Engineering, University of Massachusetts , Amherst, Massachusetts 01003, United States.

The Journal of Physical Chemistry. A
|March 8, 2017
PubMed
Summary
This summary is machine-generated.

A new self-consistent charge density-functional tight-binding (SCC-DFTB) method accurately models platinum-ruthenium (PtRu) alloy clusters. This computational tool aids in discovering efficient catalysts for energy applications.

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Area of Science:

  • Computational materials science
  • Catalysis research
  • Alloy theory

Background:

  • Platinum-ruthenium (PtRu) alloys are crucial catalysts in various energy applications.
  • Accurate modeling of PtRu nanoclusters is essential for catalyst design.
  • Existing methods may be computationally expensive for large-scale simulations.

Purpose of the Study:

  • To develop a computationally efficient and accurate self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys.
  • To validate the SCC-DFTB method against established density-functional theory (DFT) calculations.
  • To explore the structural properties and global minima of PtRu alloy clusters.

Main Methods:

  • Development of a SCC-DFTB parametrization using DFT-calculated energies and forces for PtRu alloys.
  • Simulation of PtRu alloy nanoclusters using the developed SCC-DFTB scheme.
  • Application of a genetic algorithm with SCC-DFTB to identify low-energy PtRu cluster structures.

Main Results:

  • The SCC-DFTB parametrization accurately predicts cluster formation energies of PtRu alloys compared to DFT.
  • Systematic demonstration of Ru-core/Pt-shell structures in PtRu clusters at intermediate compositions.
  • Identification of global minima for PtRu clusters ranging from 13 to 81 atoms.

Conclusions:

  • The new SCC-DFTB parametrization provides a computationally inexpensive and accurate approach for modeling PtRu clusters.
  • This method facilitates the discovery and design of advanced PtRu catalysts for energy applications.
  • The findings contribute to a deeper understanding of PtRu alloy nanocluster structures and their catalytic potential.