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Related Concept Videos

Metallic Solids02:37

Metallic Solids

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

Crystal Field Theory - Tetrahedral and Square Planar Complexes

41.0K
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...
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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

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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...
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Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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...
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Related Experiment Video

Updated: May 20, 2025

Hydrogen Charging of Aluminum using Friction in Water
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Published on: January 28, 2020

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Hydrogenated Planar Aluminum Clusters: A Density Functional Theory Study.

Changhong Yao1, Meijiao Wang1, Lianzhen Cao1

  • 1School of Physics and Electronic Information, Weifang University, Weifang 261061, China.

Molecules (Basel, Switzerland)
|March 27, 2025
PubMed
Summary
This summary is machine-generated.

Researchers explored planar aluminum clusters and their hydrogenated forms using density functional theory (DFT). They discovered stable structures and found that hydrogen adsorption energy decreases with cluster size, with Al4H1 and Al4H2 showing high stability.

Keywords:
clusterdensity functional theorystructure

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

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Aluminum clusters are crucial in materials science due to their unique electronic and geometric properties.
  • Understanding the behavior of hydrogenated aluminum clusters is key to developing new catalytic materials.
  • Previous studies have explored aluminum cluster structures, but detailed analysis of hydrogen adsorption on planar configurations is ongoing.

Purpose of the Study:

  • To determine the low-lying energy structures of small planar aluminum clusters (Aln) and their hydrogenated counterparts (AlnHm).
  • To investigate the impact of hydrogen adsorption on the stability and electronic properties of planar aluminum clusters.
  • To identify potentially abundant hydrogenated aluminum cluster configurations.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to investigate the electronic structure and geometric configurations.
  • Systematic exploration of various cluster sizes (n=3-10) and hydrogenations (m=0-2).
  • Analysis of hydrogen adsorption energies, HOMO-LUMO gaps, and geometric stability.

Main Results:

  • Numerous stable planar structures for aluminum clusters and their hydrogenated forms were identified, including novel configurations.
  • Planar structures were found to be preserved during the dissociative adsorption of hydrogen (H2).
  • Hydrogen adsorption energy decreased with increasing cluster size, and Al4H1 and Al4H2 exhibited the highest HOMO-LUMO gaps, suggesting enhanced stability and potential abundance.

Conclusions:

  • The study provides valuable insights into the structural and electronic properties of hydrogenated planar aluminum clusters.
  • The findings suggest that specific hydrogenated aluminum clusters, like Al4H1 and Al4H2, possess unique stability characteristics.
  • This research contributes to the fundamental understanding of metal-cluster interactions and their potential applications in catalysis and materials science.