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Related Concept Videos

Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

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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Structural Isomerism

Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
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Valence Bond Theory

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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Spatial Separation of Molecular Conformers and Clusters
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Published on: January 9, 2014

Structural motifs, mixing, and segregation effects in 38-atom binary clusters.

Lauro Oliver Paz-Borbón1, Roy L Johnston, Giovanni Barcaro

  • 1School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, United Kingdom.

The Journal of Chemical Physics
|April 10, 2008
PubMed
Summary

This study investigates thirty-eight-atom binary transition metal clusters, finding that while empirical potentials predict stable crystalline structures for some pairs, density functional theory reveals competing motifs and highlights the importance of electronic effects for accurate predictions.

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Area of Science:

  • Computational materials science
  • Physical chemistry
  • Nanotechnology

Background:

  • Understanding the structural and energetic properties of bimetallic clusters is crucial for designing novel nanomaterials.
  • Previous studies have utilized empirical potentials (EP) and density functional (DF) theory to explore cluster behavior, but a comprehensive comparison for specific transition metal pairs is needed.

Purpose of the Study:

  • To investigate the structural motifs and energetic stability of 38-atom binary clusters composed of second- and third-row transition metals (Pd-Pt, Ag-Au, Pd-Au, Ag-Pt).
  • To compare the predictive accuracy of empirical potential (EP) methods against density functional (DF) theory for these bimetallic systems.
  • To analyze the driving forces for chemical ordering and surface segregation in these clusters.

Main Methods:

  • Employed a combined empirical-potential (EP) and density functional (DF) theory approach.
  • Utilized a "system comparison" strategy to analyze diverse structural motifs.
  • Focused on cluster compositions 24-14, 19-19, and 32-6, with specific attention to the Pd-Au pair.

Main Results:

  • EP methods accurately predicted crystalline structures for Au-Pd, but for Ag-Au, Ag-Pt, and Pd-Pt, decahedral or mixed fivefold-symmetric/closed-packed structures competed with fcc motifs.
  • EP reliability varied: good for Pd-Pt and Au-Pd, but less so for Ag-Au and Ag-Pt due to electronic structure effects like charge transfer.
  • Confirmed core-shell ordering driven by the most cohesive element segregating to the core, except for Ag-Au where Au segregated to the surface due to charge transfer.

Conclusions:

  • Density functional theory is essential for accurately describing the complex structural preferences and energetic landscapes of these bimetallic transition metal clusters.
  • Electronic structure effects, particularly charge transfer, play a significant role in determining cluster stability and segregation behavior, necessitating advanced theoretical treatments.
  • The study provides quantitative insights into chemical ordering and surface segregation, crucial for the rational design of alloyed nanoparticles.