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Related Concept Videos

Van der Waals Equation01:10

Van der Waals Equation

6.6K
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.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
6.6K
Van der Waals Interactions01:24

Van der Waals Interactions

72.5K
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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Valence Bond Theory02:42

Valence Bond Theory

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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...
11.4K
Valence Bond Theory02:45

Valence Bond Theory

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Overview of Valence Bond Theory
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Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

39.5K
Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.
39.5K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

60.2K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
60.2K

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Image potential states from the van der Waals density functional.

Ikutaro Hamada1, Yuji Hamamoto1, Yoshitada Morikawa1

  • 1Department of Precision Science and Technology, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871, Japan.

The Journal of Chemical Physics
|August 3, 2017
PubMed
Summary

The nonlocal van der Waals density functional improves the description of image potential states in graphene, graphite, and carbon nanotubes. This advancement is crucial for understanding surface electronic properties and phenomena.

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Area of Science:

  • Surface science
  • Condensed matter physics
  • Computational chemistry

Background:

  • Image potential states are fundamental surface electronic states crucial for understanding surface phenomena.
  • Accurate description of these states is challenging for semilocal density functionals.
  • Graphene, graphite, and carbon nanotubes are key materials with unique electronic properties.

Purpose of the Study:

  • To investigate the performance of nonlocal van der Waals density functionals in describing image potential states.
  • To assess the improvement offered by nonlocal correlation potentials for surface electronic properties.
  • To demonstrate the utility of van der Waals density functionals for surface electronic studies.

Main Methods:

  • Utilized nonlocal van der Waals density functional theory.
  • Applied the functional to model image potential states in graphene, graphite, and carbon nanotubes.
  • Analyzed the electronic structure and surface properties.

Main Results:

  • The van der Waals density functional, despite not perfectly predicting the image potential outside the surface, significantly improves the description of image potential states.
  • The nonlocal correlation potential is identified as the key factor for this improvement.
  • Accurate modeling of surface electronic properties was achieved.

Conclusions:

  • Nonlocal van der Waals density functionals are valuable tools for studying surface electronic properties.
  • The nonlocal correlation is essential for accurately describing image potential states.
  • This approach offers a more reliable method for surface science research.