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Related Concept Videos

Chemical Bonds02:40

Chemical Bonds

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Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
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An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons...
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Stable molecules exist because covalent bonds hold the atoms together. The strength of a covalent bond is measured by the energy required to break it, that is, the energy necessary to separate the bonded atoms. Separating any pair of bonded atoms requires energy — the stronger a bond, the greater the energy required to break it.
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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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Chemical Bonds
The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...
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How molecular is the chemisorptive bond?

R A van Santen1, I Tranca2

  • 1Institute for Complex Molecular Systems, Eindhoven University of Technology, Eindhoven, Netherlands. R.A.v.Santen@tue.nl and Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, Eindhoven, Netherlands.

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Adsorption energies on transition metals vary with adsorbate coordination. Electronic structure, particularly the Fermi level

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Area of Science:

  • Surface Science
  • Materials Chemistry
  • Computational Chemistry

Background:

  • Adsorption energies on transition metals depend on adsorbate binding sites (atop vs. high coordination).
  • Comparing early and late transition metals reveals significant variations in adsorbate bond energies.
  • Understanding these variations requires detailed analysis of electronic structure and chemical bonding.

Purpose of the Study:

  • To provide a theoretical understanding of adsorption energy trends on transition metals.
  • To investigate the influence of electronic structure on adsorbate-surface interactions.
  • To compare adsorption on surfaces with adsorption in transition metal molecules.

Main Methods:

  • Density Functional Theory (DFT) electronic structure computations.
  • Analysis of partial density of states (PDOS) and Crystal Orbital Hamiltonian Population (COHP).
  • Calculations of Bader charge densities and electron density topology.

Main Results:

  • Adsorption energy trends differ for atop vs. high coordination sites, with larger variations for early/late transition metals.
  • Electronic structure parameters like Fermi level position and bond polarity dictate bond energies.
  • Adsorbed species (adatoms, molecular fragments) show trends similar to analogous transition metal molecules when adsorbed atop.

Conclusions:

  • Embedding energy comprises spin state quenching, weakened adsorbate-surface interaction, and weakened metal-metal bonds.
  • Scaling rules for CHx fragments are generally followed only at high coordination sites.
  • Deviations from scaling rules occur for early transition metals, particularly for C, CH, N, and NH at atop sites or in molecules.