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相关概念视频

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...
67.5K
Electron Configurations02:46

Electron Configurations

16.3K
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,...
16.3K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

31.8K
sp3d and sp3d 2 Hybridization
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Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

18.9K
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

39.2K
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...
39.2K

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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
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在2D周期系统中的电子相关性来自周期引导嵌入.

Oinam Romesh Meitei1, Troy Van Voorhis1

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

The journal of physical chemistry letters
|November 25, 2024
PubMed
概括

引导式嵌入 (BE) 准确地预测2D材料中的电子相关性,回收~99.5%的能量. 这种方法精确计算了扭曲双层石墨烯的结构性质和电子相关性,显示了对2D材料模拟的希望.

科学领域:

  • 计算材料科学科学 计算材料科学
  • 凝聚物质物理学 凝聚物质物理学
  • 量子化学 是一个量子化学.

背景情况:

  • 精确模拟电子相关性对于理解光电子中的二维材料至关重要.
  • 对于复杂的二维系统,现有的方法往往在效率和准确性方面扎.
  • 开发新的电子结构方法对于推进二维材料研究至关重要.

研究的目的:

  • 评估启动嵌 (BE) 方法在模拟2D材料中的电子相关性的有效性.
  • 评估BE在预测电子相关能量和结构性质方面的准确性.
  • 为了证明BE的适用于复杂的系统,如扭曲的双层石墨烯.

主要方法:

  • 引导式嵌入 (BE) 方法应用于各种2D材料,包括半金属,绝缘体和半导体.
  • 在没有明确依赖相互空间 (k点) 的情况下计算电子相关能量.
  • 分析结构性质,如格子常量和散装模块.
  • 在不同扭曲角度的双层石墨烯超级网中研究电子相关效应.

主要成果:

  • 在各种2D材料中,BE成功地回收了约99.5%的最小基础电子相关性能量.
  • BE可以准确地预测2D系统的格子常数和散装模块.

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  • BE有效地处理大扭曲双层石墨烯单元细胞中的电子相关性,揭示了在魔法角度附近的独特相关性能量行为.

    • 结论:

    • 引导式嵌入是一种高精度和高效的方法,用于计算2D材料中的电子相关性.
    • BE处理大型系统和复杂现象的能力,如魔力角度效应,使其成为一种有价值的工具.
    • 作为未来的电子结构方法,BE显示出显著的前景,用于推进二维材料研究和应用.