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相关概念视频

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.3K
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...
26.3K
Metallic Solids02:37

Metallic Solids

18.4K
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....
18.4K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.3K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
1.3K
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

9.6K
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
9.6K
Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

23.8K
An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
23.8K
Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

51.5K
The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
51.5K

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相关实验视频

Updated: Jun 24, 2025

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

Published on: October 12, 2019

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在周期表中获得固体的稳固密度功能紧结参数.

Mengnan Cui1,2, Karsten Reuter1, Johannes T Margraf2

  • 1Fritz Haber Institute of the Max Planck Society, 14195 Berlin, Germany.

Journal of chemical theory and computation
|June 12, 2024
PubMed
概括

我们开发了一个新的密度功能紧密结合 (DFTB) 参数化工作流程,使这种高效的模拟方法能够得到更广泛的应用. 这种方法确保了各种化学系统的一致和可转移的参数.

科学领域:

  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学
  • 凝聚物质物理学 凝聚物质物理学

背景情况:

  • 密度功能紧密结合 (DFTB) 提供了高效的电子结构模拟.
  • 目前的DFTB方法面临的局限性是由于周期表中的参数可用性稀少.

研究的目的:

  • 为DFTB参数化提出一个强大而一致的工作流程.
  • 开发适用于所有元素组合的可转移参数.

主要方法:

  • 所有元素的参数化使用一套一致的人工同元素晶体.
  • 专注于广泛的协调环境,以实现广泛的适用性.
  • 开发一种避免元素对参数的方法.

主要成果:

  • 成功生成可转移的周期表基线参数.
  • 已证明适用于多元系统和以前未见的结构.
  • 与现有的DFTB参数化方法进行了广泛的基准测试.

结论:

  • 拟议的工作流为DFTB应用提供了显著的进步.
  • 开发的参数提高了DFTB模拟的可用性和范围.

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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  • 这种方法为更广泛的材料提供了可靠的电子结构计算.