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Related Concept Videos

Molecular and Ionic Solids02:54

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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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...
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Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
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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.
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Crystal Growth: Principles of Crystallization01:25

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Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
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Network Covalent Solids02:18

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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.
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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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CRYSTAL23: A Program for Computational Solid State Physics and Chemistry.

Alessandro Erba1, Jacques K Desmarais1, Silvia Casassa1

  • 1Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125 Torino, Italy.

Journal of Chemical Theory and Computation
|December 11, 2022
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This summary is machine-generated.

The Crystal program enhances quantum mechanical simulations for materials by integrating molecular chemistry and solid-state physics. Recent updates improve hybrid density functional approximations for better material property predictions.

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Area of Science:

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

Background:

  • The Crystal program has long integrated molecular quantum chemistry and solid-state physics since 1988.
  • Its use of atom-centered basis functions and linear combination of atomic orbitals (LCAO) enables efficient exact Fock exchange evaluation.
  • Hybrid density functional approximations (DFAs) have been implemented since 1998, significantly improving material property descriptions.

Purpose of the Study:

  • To present the main developments in the Crystal program over the last five years.
  • To review noteworthy applications of these recent advancements.

Main Methods:

  • Utilizing atom-centered basis functions and LCAO approach for quantum-mechanical simulations.
  • Implementing and refining hybrid density functional approximations.
  • Evaluating the exact Fock exchange series efficiently.

Main Results:

  • Significant advancements in the Crystal program since its Crystal17 release.
  • Demonstrated improvements in describing electronic, magnetic, mechanical, spintronic, and lattice-dynamical properties of materials.
  • Successful applications reviewed, showcasing the program's enhanced capabilities.

Conclusions:

  • The Crystal program continues to be a vital tool for materials simulations.
  • Recent developments further solidify its role in accurately predicting diverse material properties.
  • The inclusion of Fock exchange remains crucial for advanced density functional theory applications.