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相关概念视频

Energy Bands in Solids01:01

Energy Bands in Solids

930
Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
 Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
930
Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

24.0K
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:
24.0K
Fermi Level Dynamics01:12

Fermi Level Dynamics

284
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...
284
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

24.1K
In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
24.1K
Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

11.5K
The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
 
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
11.5K
Energy Diagrams, Transition States, and Intermediates02:13

Energy Diagrams, Transition States, and Intermediates

16.7K
Free-energy diagrams, or reaction coordinate diagrams, are graphs showing the energy changes that occur during a chemical reaction. The reaction coordinate represented on the horizontal axis shows how far the reaction has progressed structurally. Positions along the x-axis close to the reactants have structures resembling the reactants, while positions close to the products resemble the products.  Peaks on the energy diagram represent stable structures with measurable lifetimes, while...
16.7K

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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探索固态系统的能源景观,在扩展紧密结合水平上使用可变电池.

Philipp Pracht1, John W R Morgan1, David J Wales1

  • 1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

The Journal of chemical physics
|August 8, 2023
PubMed
概括

这项研究引入了一个新的计算框架,用于分析固态能源景观,使材料转换和途径的研究. 该方法为材料中缺陷和离子迁移的模拟提供了宝贵的见解.

科学领域:

  • 凝聚物质物理学 凝聚物质物理学
  • 材料科学是一种材料科学.
  • 计算化学是一种计算化学.

背景情况:

  • 了解像多态转换这样的固态动态过程对于新型材料设计至关重要.
  • 潜在能源景观组织管理这些过程,通常涉及定期边界的变化.

研究的目的:

  • 在能源景观分析软件中实施周期凝聚物质系统的一般框架.
  • 为了使单元细胞和原子位置的变化能够进行全面的分析.

主要方法:

  • 盆地跳跃全球优化全球优化
  • 双弹性带程序用于过渡状态识别.
  • 缺失连接方法用于多步骤路径.
  • 运动过渡网络的构建和分析.
  • 使用了GFN1-xTB半实证方法来计算效率.

主要成果:

  • 成功实施了周期凝聚物质系统的框架.
  • 描述了,CdSe,ZnS和NaCl的潜在能量和热景观.
  • 证明了半实证方法用于固态能源景观分析的实用性.

结论:

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  • 开发的框架为固态模拟提供了有价值的见解.
  • 便于对缺陷和离子迁移进行详细分析.
  • 奠定了在理论的更高层次的精细化基础.