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Related Concept Videos

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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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Catalysis02:50

Catalysis

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The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
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Network Covalent Solids02:18

Network Covalent Solids

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Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
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Electron Configurations02:46

Electron Configurations

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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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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...
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Carbon clusters on the Ni(111) surface: a density functional theory study.

Jingde Li1, Eric Croiset, Luis Ricardez-Sandoval

  • 1Department of Chemical Engineering, University of Waterloo, Waterloo, ON, Canada N2L 3G1. laricard@uwaterloo.ca.

Physical Chemistry Chemical Physics : PCCP
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This study reveals that carbon chains are more stable and mobile on nickel surfaces during chemical vapor deposition (CVD). However, branched carbon clusters form faster due to lower energy barriers.

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Area of Science:

  • Surface Science
  • Computational Chemistry
  • Materials Science

Background:

  • Understanding carbon nucleation on metal surfaces is crucial for chemical vapor deposition (CVD) synthesis.
  • The behavior of small carbon clusters dictates the initial stages of carbon material formation.

Purpose of the Study:

  • Investigate the structure, energetics, and mobility of carbon intermediates up to 6 atoms on Ni(111).
  • Determine the thermodynamic stability and kinetic pathways for carbon cluster formation.

Main Methods:

  • Employed Density Functional Theory (DFT) calculations.
  • Analyzed the structure, interaction energies, and transition states of carbon clusters on the Ni(111) surface.

Main Results:

  • Carbon clusters are more stable than atomic carbon; linear chains are more stable than branched or ring structures.
  • Carbon chains exhibit higher mobility than branched configurations, but branched clusters interact more strongly with the Ni substrate.
  • Branched carbon configurations are kinetically favored due to lower energy barriers for formation.

Conclusions:

  • Both thermodynamic stability (favoring chains) and kinetic pathways (favoring branches) influence carbon nucleation on Ni(111).
  • DFT insights provide a fundamental understanding of carbon growth mechanisms in CVD processes.