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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Multiple minima on the energy landscape of elemental zinc: a wave function based ab initio study
Nicola Gaston1, Beate Paulus, Ulrich Wedig
1Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Strasse 38, D-01187 Dresden, Germany.
Physical Review Letters
|July 23, 2008
Summary
Zinc
Area of Science:
- Solid-state physics and materials science.
- Computational condensed matter physics.
Background:
- Zinc exhibits a hexagonal close-packed (hcp) crystal structure.
- The c/a ratio in zinc deviates significantly from the ideal value for hcp packing, suggesting lattice distortion.
Purpose of the Study:
- To investigate the electronic structure and potential energy surface of zinc.
- To understand the factors contributing to zinc's anomalous c/a ratio.
- To explore the possibility of a zinc phase with a near-ideal c/a ratio.
Main Methods:
- Coupled cluster calculations were employed within the method of increments.
- An embedding scheme for metals was utilized to improve accuracy.
- The potential energy surface was explored with respect to hexagonal lattice parameters.
Main Results:
- The inclusion of the filled d shell in correlation treatment was found to be essential for accurate calculations.
- The calculated potential energy surface exhibits an exceptional shape.
- This shape suggests the existence of a stable or metastable zinc phase with a c/a ratio closer to the ideal value.
Conclusions:
- The anomalous c/a ratio in zinc is linked to electronic structure effects, particularly the d shell.
- A modified zinc structure with a near-ideal c/a ratio is theoretically plausible.
- Further experimental or theoretical investigation into this predicted zinc modification is warranted.
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