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Network Covalent Solids02:18

Network Covalent Solids

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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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...
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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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Valence Bond Theory and Hybridized Orbitals02:38

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...

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Fabrication of Gate-tunable Graphene Devices for Scanning Tunneling Microscopy Studies with Coulomb Impurities
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Published on: July 24, 2015

Covalent functionalization of strained graphene.

Danil W Boukhvalov1, Young-Woo Son

  • 1School of Computational Sciences, Korea Institute for Advanced Studies, Seoul, Korea. danil@kias.re.kr

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|March 15, 2012
PubMed
Summary

Chemically straining graphene enhances its activity. Compression makes single atom chemisorption more favorable, stabilizing magnetism and causing buckling, useful for graphene device design.

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Published on: September 23, 2018

Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Graphene's chemical activity is crucial for its applications.
  • Understanding functionalization effects on graphene is key for device engineering.
  • Mechanical strain can significantly alter graphene's electronic and chemical properties.

Purpose of the Study:

  • To investigate the impact of mechanical strain on graphene's chemical activity.
  • To model the chemisorption of various functional groups (H, F, O, OH) on strained graphene.
  • To explore the relationship between strain, chemisorption, magnetism, and structural changes.

Main Methods:

  • First-principles calculations were employed to model chemisorption.
  • Simulations considered both tensile and compressive strain.
  • Analysis focused on energetic favorability, magnetic stability, and structural deformations.

Main Results:

  • Compressive strain enhances chemisorption of single H, F, and OH groups.
  • Single adatom chemisorption stabilizes magnetism against pair formation.
  • Compressed graphene spontaneously buckles after single adatom adsorption.
  • Oxidation becomes exothermic under strain, unlike hydrogenation/fluorination.

Conclusions:

  • Mechanical strain, particularly compression, can significantly tune graphene's chemical reactivity.
  • Spontaneous buckling and stabilized magnetism offer new avenues for graphene-based device design.
  • Strain-dependent oxidation properties provide insights for controlled graphene functionalization.