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Lattice Centering and Coordination Number02:33

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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.
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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...
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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.
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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Structure and dynamics in liquid bismuth and Bi(n) clusters: a density functional study.

J Akola1, N Atodiresei2, J Kalikka1

  • 1Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland.

The Journal of Chemical Physics
|November 24, 2014
PubMed
Summary
This summary is machine-generated.

Simulations reveal liquid bismuth and clusters share structural patterns, differing from crystal forms. Liquid bismuth exhibits larger voids and concentration variations at higher temperatures.

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Area of Science:

  • Condensed matter physics
  • Computational materials science
  • Physical chemistry

Background:

  • Bismuth (Bi) exhibits unique electronic and structural properties due to its heavy nature.
  • Understanding the liquid and cluster states of bismuth is crucial for its technological applications.

Purpose of the Study:

  • To investigate the structural and dynamical properties of liquid bismuth and neutral Bi clusters.
  • To compare the characteristics of liquid and cluster bismuth with its crystalline form.
  • To explore the influence of temperature and spin-orbit coupling on bismuth's properties.

Main Methods:

  • Density functional theory and molecular dynamics simulations were employed.
  • Simulations were conducted on liquid bismuth at various temperatures (573–1023 K) and neutral Bi clusters (up to 14 atoms).
  • Structural properties (coordination numbers, bond angles, structure factor, distribution functions) and dynamical properties (vibration frequencies, diffusion constants) were analyzed.

Main Results:

  • Liquid bismuth and Bi clusters exhibit similar structural patterns, distinct from crystalline bismuth.
  • Higher temperatures in liquid bismuth lead to increased void volume and local concentration variations.
  • Spin-orbit coupling was found to reduce cohesive energies in Bi clusters by 0.3–0.5 eV/atom.

Conclusions:

  • The study highlights the shared structural motifs between liquid and clustered bismuth.
  • Temperature significantly impacts the local structure and homogeneity of liquid bismuth.
  • Spin-orbit coupling plays a notable role in the energetic stability of bismuth clusters.