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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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Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is...
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Determining Tribocorrosion Rate and Wear-Corrosion Synergy of Bulk and Thin Film Aluminum Alloys
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First Multireference Correlation Treatment of Bulk Metals.

Elena Voloshina1, Beate Paulus2

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The electronic structure of calcium (Ca) and strontium (Sr) exhibits multireference (MR) character. A novel method accurately captures their cohesive properties, achieving nearly 100% of the experimental correlation energy.

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Area of Science:

  • Solid-state physics
  • Quantum chemistry

Background:

  • The electronic structure of face-centered cubic (fcc) Ca and Sr near the Fermi level shows sp-d hybridization.
  • This hybridization suggests a multireference (MR) character for their electronic wave functions.

Purpose of the Study:

  • To investigate the electronic correlation effects in fcc Ca and Sr using wave-function-based methods.
  • To accurately describe the cohesive properties of these alkaline earth metals.

Main Methods:

  • Application of the method of increments for a wave-function-based correlation treatment.
  • Utilizing the multireference averaged coupled pair functional (MR ACPF) approach.

Main Results:

  • Single-reference coupled cluster methods failed to accurately describe the cohesive properties of Ca and Sr.
  • The MR ACPF method successfully captured almost 100% of the experimental correlation energy for both elements.

Conclusions:

  • The multireference character of the electronic wave function is crucial for understanding the cohesive properties of Ca and Sr.
  • The method of increments combined with MR ACPF provides a highly accurate treatment for these materials.