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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Kočí, Jan | Prague |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Ali, M. A. |
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| Rančić, M. |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Golub, Pavlo
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (6/6 displayed)
- 2024Metavalent or Hypervalent Bonding:Is There a Chance for Reconciliation?citations
- 2024Metavalent or Hypervalent Bondingcitations
- 2023Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?citations
- 2022Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanismcitations
- 2021Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism
- 2018Chemically driven surface effects in polar intermetallic topological insulators A3Bicitations
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article
Metavalent or Hypervalent Bonding
Abstract
<p>A family of solids including crystalline phase change materials such as GeTe and Sb<sub>2</sub>Te<sub>3</sub>, topological insulators like Bi<sub>2</sub>Se<sub>3,</sub> and halide perovskites such as CsPbI<sub>3</sub> possesses an unconventional property portfolio that seems incompatible with ionic, metallic, or covalent bonding. Instead, evidence is found for a bonding mechanism characterized by half-filled p-bands and a competition between electron localization and delocalization. Different bonding concepts have recently been suggested based on quantum chemical bonding descriptors which either define the bonds in these solids as electron-deficient (metavalent) or electron-rich (hypervalent). This disagreement raises concerns about the accuracy of quantum–chemical bonding descriptors is showed. Here independent of the approach chosen, electron-deficient bonds govern the materials mentioned above is showed. A detailed analysis of bonding in electron-rich XeF<sub>2</sub> and electron-deficient GeTe shows that in both cases p-electrons govern bonding, while s-electrons only play a minor role. Yet, the properties of the electron-deficient crystals are very different from molecular crystals of electron-rich XeF<sub>2</sub> or electron-deficient B<sub>2</sub>H<sub>6</sub>. The unique properties of phase change materials and related solids can be attributed to an extended system of half-filled bonds, providing further arguments as to why a distinct nomenclature such as metavalent bonding is adequate and appropriate for these solids.</p>