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Van der Waals Interactions01:24

Van der Waals Interactions

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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There is variation in the electrical conductivity of materials - metals, semiconductors, and insulators that are showcased with the help of the energy band diagrams.
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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
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The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
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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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Overview of Valence Bond Theory
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Spatial Separation of Molecular Conformers and Clusters
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Van der Waals Effects on semiconductor clusters.

Haisheng Li1,2, Weiguang Chen2,3, Xiaoyu Han4

  • 1School of Physics and Engineering, Henan University of Science and Technology, Luoyang City, Henan Province, 471023, China.

Journal of Computational Chemistry
|August 13, 2015
PubMed
Summary

Van der Waals interactions influence germanium cluster growth. Density functional theory reveals these clusters form multiunit structures from smaller fragments, impacting semiconductor properties.

Keywords:
PBE-TS+SCSVan der Waals interactionscovalent bondfirst-principles calculationsgermanium cluster

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • Van der Waals (vdW) interactions are crucial for nanoscale semiconductor properties.
  • Germanium (Ge) clusters exhibit complex growth behaviors influenced by interatomic forces.

Purpose of the Study:

  • To investigate the growth mode transition of germanium clusters (Gen, n=10-50) using first-principles calculations.
  • To elucidate the role of vdW interactions in the structural stability and bonding of germanium clusters.

Main Methods:

  • First-principles calculations based on density functional theory (DFT).
  • Analysis of cluster fragmentation patterns and comparison with experimental ion drift tube techniques.
  • Inclusion and exclusion of vdW interaction parameters in computational models.

Main Results:

  • Demonstrated a growth mode transition from prolate to multiunit configurations for Gen clusters.
  • Identified stable fragments (Ge7, Ge10) connected by Ge6, Ge9, or Ge10 units via covalent bonds.
  • Observed that vdW effects significantly strengthen inter-unit covalent bonds, more so than within single units.

Conclusions:

  • Germanium clusters form multiunit structures by connecting smaller, strongly bound fragments.
  • vdW interactions play a critical role in stabilizing these multiunit configurations, enhancing inter-unit bonding.
  • The increased vdW energy in multiunit structures explains the difficulty in producing isolated germanium nanowires.