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Related Concept Videos

Electron Orbital Model01:18

Electron Orbital Model

67.5K
Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
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Electron Configurations02:46

Electron Configurations

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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
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Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization
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Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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Valence Bond Theory and Hybridized Orbitals

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
18.9K
Electron Configuration of Multielectron Atoms03:26

Electron Configuration of Multielectron Atoms

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The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
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Electron Correlation in 2D Periodic Systems from Periodic Bootstrap Embedding.

Oinam Romesh Meitei1, Troy Van Voorhis1

  • 1Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

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|November 25, 2024
PubMed
Summary
This summary is machine-generated.

Bootstrap embedding (BE) accurately predicts electron correlation in 2D materials, recovering ~99.5% of energy. This method precisely calculates structural properties and electron correlation in twisted bilayer graphene, showing promise for 2D material simulations.

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Area of Science:

  • Computational Materials Science
  • Condensed Matter Physics
  • Quantum Chemistry

Background:

  • Accurate simulation of electron correlation is crucial for understanding 2D materials in optoelectronics.
  • Existing methods often struggle with efficiency and accuracy for complex 2D systems.
  • The development of novel electronic structure methods is essential for advancing 2D material research.

Purpose of the Study:

  • To evaluate the efficacy of the bootstrap embedding (BE) method for simulating electron correlation in 2D materials.
  • To assess BE's accuracy in predicting electron correlation energies and structural properties.
  • To demonstrate BE's applicability to complex systems like twisted bilayer graphene.

Main Methods:

  • Application of the bootstrap embedding (BE) method to various 2D materials, including semimetals, insulators, and semiconductors.
  • Calculation of electron correlation energies without explicit dependence on reciprocal space (k-points).
  • Analysis of structural properties such as lattice constants and bulk moduli.
  • Investigation of electron correlation effects in twisted bilayer graphene superlattices at different twist angles.

Main Results:

  • BE successfully recovers approximately 99.5% of the minimal basis electron correlation energy in diverse 2D materials.
  • BE accurately predicts lattice constants and bulk moduli for 2D systems with high precision.
  • BE effectively treats electron correlation in large twisted bilayer graphene unit cells, revealing unique correlation energy behavior near the magic angle.

Conclusions:

  • Bootstrap embedding is a highly accurate and efficient method for calculating electron correlation in 2D materials.
  • BE's ability to handle large systems and complex phenomena like magic angle effects makes it a valuable tool.
  • BE shows significant promise as a future electronic structure method for advancing 2D materials research and applications.