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相关概念视频

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
Standard Electrode Potentials03:02

Standard Electrode Potentials

43.8K
On comparing the reactivity of silver and lead, it is observed that the two ionic species, Ag+ (aq) and Pb2+ (aq), show a difference in their redox reactivity towards copper: the silver ion undergoes spontaneous reduction, while the lead ion does not. This relative redox activity can be easily quantified in electrochemical cells by a property called cell potential. This property is commonly known as cell voltage in electrochemistry, and it is a measure of the energy which accompanies the charge...
43.8K
Metal-Ligand Bonds02:51

Metal-Ligand Bonds

20.7K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
20.7K
Bonding in Metals02:32

Bonding in Metals

47.3K
Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”. 
47.3K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.4K
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...
26.4K
Metal-Semiconductor Junctions01:24

Metal-Semiconductor Junctions

350
The contact of metal and semiconductor can lead to the formation of a junction with either Schottky or Ohmic behavior.
Schottky Barriers
Schottky barriers arise when a metal with a work function (Φm) contacts a semiconductor with a different work function (Φs). Initially, electrons transfer until the Fermi levels of the metal and semiconductor align at equilibrium. For instance, if Φm > Φs, the semiconductor Fermi level is higher than the metal's before contact. The...
350

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Updated: Jun 28, 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

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高质量的金属局部伪潜能.

Yu-Chieh Chi1, Chen Huang2

  • 1Information Technology Services, California NanoSystems Institute, Center for Scientific Computing, University of California, Santa Barbara, California 93106, United States.

Journal of chemical theory and computation
|April 10, 2024
PubMed
概括
此摘要是机器生成的。

对所有金属的准确局部伪电位 (LPS) 对无轨密度函数理论 (OF-DFT) 至关重要. 这项研究为简体和过渡金属开发了高质量的LPS,使可靠的大规模OF-DFT模拟成为可能.

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Co-localizing Kelvin Probe Force Microscopy with Other Microscopies and Spectroscopies: Selected Applications in Corrosion Characterization of Alloys
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Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
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Co-localizing Kelvin Probe Force Microscopy with Other Microscopies and Spectroscopies: Selected Applications in Corrosion Characterization of Alloys
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Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
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科学领域:

  • 计算材料科学 计算材料科学
  • 量子化学是一种量子化学.
  • 凝聚物质物理学 凝聚物质物理学

背景情况:

  • 无轨密度函数理论 (OF-DFT) 为材料模拟提供了计算效率.
  • 准确的局部伪电位 (LPS) 对OF-DFT至关重要,但对于所有金属,特别是过渡金属,缺乏高质量的LPS.
  • 现有的LPS通常难以准确地表示过渡金属的电子结构.

研究的目的:

  • 开发高质量的局部伪潜值 (LPSs),适用于所有简单和过渡金属,用于无轨密度函数理论 (OF-DFT).
  • 为了应对将半核心和最外的价值轨道合适到过渡金属中的挑战,在局部伪电位的约束范围内.
  • 通过结合自旋极化效应,提高OF-DFT对磁性材料和合金的适用性.

主要方法:

  • 通过将原子固有值和轨道规范适应于简体和过渡金属的切断半径之外,开发了LPS.
  • 通过将半核心轨道排除在优化之外,克服过渡金属的合适性挑战,专注于对结合至关重要的最外的值轨道.
  • 引入了原子自旋偏振能量作为构建磁系统LPS的度量.

主要成果:

  • 取得了极端值轨道的优秀配件,满足了高质量的LPS的标准维护条件.
  • 成功开发了所有简单和过渡金属的LPS.
  • 证明了磁系统的LPS在纳入旋极化能量时合理地复制了磁金属和合金的特性.

结论:

  • 开发的高质量的LPS显著推进了OF-DFT对所有金属及其合金的应用.
  • 这些LPS为大规模,可靠的OFF-DFT模拟铺平了道路,克服了主要的计算瓶.
  • 该方法提供了一个强大的框架,用于为各种金属系统,包括磁性系统生成准确的伪电位.