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Related Concept Videos

Metallic Solids02:37

Metallic Solids

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. Many...
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

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...
Ionic Crystal Structures02:42

Ionic Crystal Structures

Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Determination of Crystal Structures01:29

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
Structures of Solids02:22

Structures of Solids

Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Ab initio random structure search for 13-atom clusters of fcc elements.

J P Chou1, C R Hsing, C M Wei

  • 1Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 2, 2013
PubMed
Summary

Density functional theory calculations reveal that 13-atom fcc metal clusters form distinct structures based on electronic properties. Cluster geometry correlates with electronic structure and bonding, classifying elements into groups.

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Area of Science:

  • Computational Materials Science
  • Quantum Chemistry
  • Solid State Physics

Background:

  • Understanding the atomic structure of metal clusters is crucial for predicting their properties.
  • Previous studies have explored small metal clusters, but systematic investigations of 13-atom clusters across various face-centered cubic (fcc) elements are less common.

Purpose of the Study:

  • To investigate the global minimum structures of 13-atom clusters for fcc elements using computational methods.
  • To identify correlations between cluster structure, electronic properties, and elemental characteristics.
  • To classify these clusters based on their structural preferences and electronic configurations.

Main Methods:

  • Density functional theory (DFT) calculations were employed to study the electronic structure and energies of metal clusters.
  • The ab initio random structure searching (AIRSS) method was utilized to explore the potential energy surface and find global minima.
  • Analysis included effective coordination numbers and electronic band structures.

Main Results:

  • New lowest-energy structures were identified for Palladium (Pd13) and Gold (Au13) clusters.
  • A correlation was found between the effective coordination number and the ratio of dimer-to-bulk bond length in lowest-energy clusters.
  • 13-atom fcc clusters were categorized into two main groups based on electronic structure and bonding motifs: compact (triangular) and non-compact (square/triangular).

Conclusions:

  • The structural preferences of 13-atom fcc metal clusters are dictated by their electronic structures and bonding characteristics.
  • Elements with d-electrons or filled d-bands favor compact, triangular-motif-dominated structures, while those with unfilled d-bands prefer non-compact, square-motif structures.
  • Relativistic effects influence the structure of Au13, leading to a preference for a two-dimensional configuration.