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Van der Waals Interactions

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.

Van der Waals Equation

Van der Waals Equation

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...

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

Network Covalent Solids

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...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

Metallic Solids

Metallic Solids

Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....

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Related Experiment Video

Updated: Jan 10, 2026

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

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

Published on: October 12, 2019

Study on the Properties of VC(111) and Diamond(111) Interfaces Based on First-Principles Calculations.

Xingzhi Pang¹, Lang Su¹, Weipei Qin¹

¹State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, Guangxi Key Laboratory of Processing for Non-Ferrous Metals and Featured Materials, and School of Resources, Environment and Materials, Guangxi University, Nanning, China.

Journal of Computational Chemistry

|November 27, 2025

Summary

This summary is machine-generated.

The C-terminated VC(111)/Diamond(111) interface exhibits superior stability and electronic properties due to stronger interactions. Chemical bonding enhances thermal conductivity in this advanced composite material.

Keywords:

Al/diamond composite material Interface modification atomic structure electronic properties the first principle

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Published on: October 12, 2019

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Area of Science:

Materials Science
Computational Materials Science
Surface Science

Background:

Understanding interfaces is crucial for developing advanced composite materials.
The VC/Diamond interface is a promising candidate for high-performance applications.
Investigating interfacial properties informs material design and performance optimization.

Purpose of the Study:

To investigate the atomic structure and reaction mechanisms at the VC(111)/Diamond(111) interface.
To compare the properties of C-terminated versus V-terminated VC/Diamond interfaces.
To elucidate the role of chemical bonding in interfacial properties and thermal conductivity.

Main Methods:

Utilized first-principles calculations based on density functional theory (DFT).
Constructed a model of the VC(111)/Diamond(111) interface.
Analyzed interfacial atomic configurations, adhesion energy, interfacial energy, differential charge density, density of states (DOS), and Mulliken population.

Main Results:

The C-terminated VC(111)/Diamond(111) interface shows stronger interactions, greater stability, and superior electronic properties compared to the V-terminated interface.
Calculations revealed significant differences in interfacial atomic configurations and electronic structures.
Formation of chemical bonds at the interface was identified as a key factor.

Conclusions:

The C-terminated VC/Diamond interface is more stable and electronically favorable.
Chemical bonding transforms the interface from mechanical to chemical, enhancing properties.
These findings suggest improved thermal conductivity and potential for advanced composite applications.