Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.2K
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...
26.2K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

41.8K
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,...
41.8K
Fermi Level Dynamics01:12

Fermi Level Dynamics

228
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
228
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

31.8K
Overview of Molecular Orbital Theory
31.8K
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

35.7K
The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
35.7K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.0K
Molecular Orbital Energy Diagrams
19.0K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Assessing orbital optimization in variational and diffusion Monte Carlo.

The Journal of chemical physics·2026
Same author

Many-Body Benchmark of Electronic Charge and Spin Densities for Li<sub>1-<i>x</i></sub>NiO<sub>2</sub>.

Journal of chemical theory and computation·2026
Same author

The effect of doping on the mechanical properties of rare-earth oxides - an atomistic study.

Physical chemistry chemical physics : PCCP·2026
Same author

Programmable Phase Selection between Altermagnetic and Noncentrosymmetric Polymorphs of MnTe on InP via Molecular Beam Epitaxy.

ACS applied materials & interfaces·2026
Same author

Editorial for Special Issue: Applied Materials and Interfaces Research at the United States Military Academy in Celebration of the 250th Birthday of US Army.

ACS applied materials & interfaces·2026
Same author

A Solid State Zwitterionic Plastic Crystal With High Static Dielectric Constant.

Advanced materials (Deerfield Beach, Fla.)·2026

相关实验视频

Updated: Jun 14, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.8K

在密度函数理论上放置错误条.

Simuck F Yuk1, Irmak Sargin2, Noah Meyer3

  • 1Department of Chemistry and Life Science, United States Military Academy, West Point, NY, 10996, USA.

Scientific reports
|August 30, 2024
PubMed
概括

在密度函数理论 (DFT) 计算中预测错误对于材料科学至关重要. 这项研究使用材料信息学来估计DFT错误,为功能选择提供"错误条",并加速新材料的发现.

更多相关视频

Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

3.4K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.6K

相关实验视频

Last Updated: Jun 14, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.8K
Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

3.4K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.6K

科学领域:

  • 计算材料科学科学 计算材料科学
  • 量子化学 是一个量子化学.
  • 材料 信息学 信息学

背景情况:

  • 使用密度函数理论 (DFT) 准确预测材料特性,严重依赖于交换相关性 (XC) 函数的选择.
  • 估计与不同XC函数相关的先验错误具有挑战性,阻碍了高通量选的高效性.
  • 了解功能特定错误对于开发更准确的预测模型至关重要.

研究的目的:

  • 开发一种材料信息学方法,用于预测来自不同XC函数的DFT计算中的错误.
  • 分析二元氧化物和三元氧化物的常见XC函数 (LDA,PBE-GGA,PBEsol,VDW-DF) 的系统错误.
  • 提供定量错误估计 ("错误条") 以指导高通量材料发现的功能选择.

主要方法:

  • 用四个不同的XC函数计算二元和三元氧化物的结构和弹性特性.
  • 材料信息技术的应用,以分析和预测与每个XC功能相关的系统错误.
  • 预测的DFT错误与内在的功能性质的相关性,如电子密度和杂交.

主要成果:

  • 预测LDA,PBE-GGA,PBEsol和VDW-DF (具有C09交换) 函数的系统错误.
  • 预测的错误被成功地用于改进DFT计算的格子参数.
  • 计算错误与函数在描述电子密度和杂交中的表现之间建立了明确的联系.

结论:

  • 材料信息学为估计 DFT XC 功能错误提供了一个强大的框架.
  • 这些发现为在高通量材料选中选择合适的功能提供了实用的"错误条".
  • 这项工作为开发改进的XC功能铺平了道路,并加速了新材料的发现.