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Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

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.
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...
Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...
Band Theory02:35

Band Theory

When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

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Related Experiment Video

Updated: May 25, 2026

Fabricating van der Waals Heterostructures with Precise Rotational Alignment
09:25

Fabricating van der Waals Heterostructures with Precise Rotational Alignment

Published on: July 5, 2019

Van der Waals interactions in ionic and semiconductor solids.

Guo-Xu Zhang1, Alexandre Tkatchenko, Joachim Paier

  • 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.

Physical Review Letters
|January 17, 2012
PubMed
Summary
This summary is machine-generated.

This study enhances the accuracy of predicting solid-state properties by incorporating van der Waals (vdW) energy corrections into density-functional theory calculations. These corrections improve cohesive properties for various ionic and semiconductor materials.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Last Updated: May 25, 2026

Fabricating van der Waals Heterostructures with Precise Rotational Alignment
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Electric-field Control of Electronic States in WS2 Nanodevices by Electrolyte Gating
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Area of Science:

  • Solid-state physics
  • Computational materials science
  • Quantum chemistry

Background:

  • Density-functional theory (DFT) is a powerful tool for studying material properties.
  • Accurately modeling van der Waals (vdW) interactions remains a challenge in DFT.
  • Previous methods often struggle with cohesive properties of solids.

Purpose of the Study:

  • To apply vdW energy-corrected DFT to investigate cohesive properties of ionic and semiconductor solids.
  • To assess the accuracy of the Clausius-Mossotti equation for semiconductors.
  • To improve the predictive power of DFT for materials like Si, Ge, GaAs, NaCl, and MgO.

Main Methods:

  • Utilized vdW energy-corrected DFT, referencing Phys. Rev. Lett. 102, 073005 (2009).
  • Calculated polarizability and dispersion coefficients via time-dependent DFT and dielectric functions.
  • Employed Hirshfeld partitioning for atomic coefficients within the solid.

Main Results:

  • Demonstrated the accuracy of the Clausius-Mossotti equation for covalently-bonded semiconductors.
  • Observed significant improvements in cohesive properties for Si, Ge, GaAs, NaCl, and MgO.
  • Showcased the benefits of including vdW interactions with PBE or HSE functionals.

Conclusions:

  • vdW energy corrections are crucial for accurate cohesive property predictions in solids.
  • The methodology provides a reliable approach for a wide range of materials.
  • Findings have implications for the design and understanding of novel solid-state materials.