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相关概念视频

Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

14.4K
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...
14.4K
Coordination Number and Geometry02:57

Coordination Number and Geometry

19.5K
For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
19.5K
The Seven Crystal Systems: Overview01:24

The Seven Crystal Systems: Overview

88
Crystals with various point group symmetries belong to different crystal classes, which are synonymous terms. Despite being in the same class, crystals may have distinct shapes, like cubes and octahedra. There are 32 three-dimensional point groups, all of which are systematically divided into seven crystal systems.The basic cubic crystal system, exemplified by NaCl, features orthogonal vectors (α = β = �� = 90°) of equal lengths (a = b = c). When specific...
88
Valence Bond Theory02:42

Valence Bond Theory

11.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
11.5K
Metallic Solids02:37

Metallic Solids

21.3K
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....
21.3K
Coordination Compounds and Nomenclature02:54

Coordination Compounds and Nomenclature

27.8K
In most main group element compounds, the valence electrons of the isolated atoms combine to form chemical bonds that satisfy the octet rule. For instance, the four valence electrons of carbon overlap with electrons from four hydrogen atoms to form CH4. The one valence electron leaves sodium and adds to the seven valence electrons of chlorine to form the ionic formula unit NaCl (Figure 1a). Transition metals do not normally bond in this fashion. They primarily form coordinate covalent bonds, a...
27.8K

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相关实验视频

Updated: Mar 18, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

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基于固角近邻算法,适用于具有低协调数的系统.

A Ulugöl1, F Smallenburg2, L Filion1

  • 1Soft Condensed Matter and Biophysics Group, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 1, Utrecht 3584 CC, Netherlands.

The Journal of chemical physics
|March 16, 2026
PubMed
概括
此摘要是机器生成的。

一个新的几何修改改进了基于固角的近邻 (SANN) 算法,用于分析材料中的局部结构. 这种增强可以准确地识别低协调系统中的邻居,而不会增加复杂性.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

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Last Updated: Mar 18, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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科学领域:

  • 凝聚物质物理学 凝聚物质物理学
  • 材料科学 材料科学 材料科学
  • 计算材料科学科学 计算材料科学

背景情况:

  • 最接近邻居的识别对于理解凝聚物质的局部结构至关重要.
  • 基于固角近邻 (SANN) 算法是一种流行的,高效的,无参数的方法.
  • 原始SANN在低协调数值系统中扎着过度计数邻居.

研究的目的:

  • 为了解决SANN算法对低协调系统的超计数问题.
  • 引入一个几何修改,在没有新的参数的情况下提高SANN准确性.
  • 提供一个强大的和计算效率高的邻居识别方法.

主要方法:

  • 提出了一个几何修改:对SANN算法的"刻字圆修改".
  • 将修改后的SANN与Voronoi和原来的SANN算法进行了比较.
  • 在2D和3D的晶体,准晶体和异质系统中测试了算法.

主要成果:

  • 刻入的圆圈修改成功地解决了低协调格子中的系统超计数.
  • 修改后的SANN算法在各种系统类型中展示了强大的邻居识别.
  • 保持了原始SANN算法的计算效率和无参数性质.

结论:

  • 刻字圆的修改为SANN在低协调系统中提供了显著的改进.
  • 这种增强的SANN在各种材料结构中提供了准确和高效的近邻识别.
  • 该方法是凝结物质研究中局部结构分析的宝贵工具.