Probing the Validity of the Zintl−Klemm Concept for Alkaline-Metal Copper Tellurides by Means of Quantum-Chemical Techniques
Understanding the nature of bonding in solid-state materials is of great interest for their designs, because the bonding nature influences the structural preferences and chemical as well as physical properties of solids. In the cases of tellurides, the distributions of valence-electrons are typicall...
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MDPI AG
2020-05-01
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| Online Access: | https://www.mdpi.com/1996-1944/13/9/2178 |
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| author | Sabrina Smid Simon Steinberg |
| author_facet | Sabrina Smid Simon Steinberg |
| author_sort | Sabrina Smid |
| collection | DOAJ |
| description | Understanding the nature of bonding in solid-state materials is of great interest for their designs, because the bonding nature influences the structural preferences and chemical as well as physical properties of solids. In the cases of tellurides, the distributions of valence-electrons are typically described by applying the Zintl−Klemm concept. Yet, do these Zintl−Klemm treatments provide adequate pictures that help us understanding the bonding nature in tellurides? To answer this question, we followed up with quantum-chemical examinations on the electronic structures and the bonding nature of three alkaline-metal copper tellurides, i.e., NaCu<sub>3</sub>Te<sub>2</sub>, K<sub>2</sub>Cu<sub>2</sub>Te<sub>5</sub>, and K<sub>2</sub>Cu<sub>5</sub>Te<sub>5</sub>. In doing so, we accordingly probed the validity of the Zintl−Klemm concept for these ternary tellurides, based on analyses of the respective projected crystal orbital Hamilton populations (−pCOHP) and Mulliken as well as Löwdin charges. Since all of the inspected tellurides are expected to comprise Cu−Cu interactions, we also paid particular attention to the possible presence of closed-shell interactions. |
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| format | Article |
| id | doaj.art-4ccaa75cf8fd44adb82aaced7eb748ba |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T19:57:20Z |
| publishDate | 2020-05-01 |
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| series | Materials |
| spelling | doaj.art-4ccaa75cf8fd44adb82aaced7eb748ba2023-11-19T23:52:28ZengMDPI AGMaterials1996-19442020-05-01139217810.3390/ma13092178Probing the Validity of the Zintl−Klemm Concept for Alkaline-Metal Copper Tellurides by Means of Quantum-Chemical TechniquesSabrina Smid0Simon Steinberg1Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, D-52074 Aachen, GermanyInstitute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, D-52074 Aachen, GermanyUnderstanding the nature of bonding in solid-state materials is of great interest for their designs, because the bonding nature influences the structural preferences and chemical as well as physical properties of solids. In the cases of tellurides, the distributions of valence-electrons are typically described by applying the Zintl−Klemm concept. Yet, do these Zintl−Klemm treatments provide adequate pictures that help us understanding the bonding nature in tellurides? To answer this question, we followed up with quantum-chemical examinations on the electronic structures and the bonding nature of three alkaline-metal copper tellurides, i.e., NaCu<sub>3</sub>Te<sub>2</sub>, K<sub>2</sub>Cu<sub>2</sub>Te<sub>5</sub>, and K<sub>2</sub>Cu<sub>5</sub>Te<sub>5</sub>. In doing so, we accordingly probed the validity of the Zintl−Klemm concept for these ternary tellurides, based on analyses of the respective projected crystal orbital Hamilton populations (−pCOHP) and Mulliken as well as Löwdin charges. Since all of the inspected tellurides are expected to comprise Cu−Cu interactions, we also paid particular attention to the possible presence of closed-shell interactions.https://www.mdpi.com/1996-1944/13/9/2178telluridespolar intermetallicsbonding analyses |
| spellingShingle | Sabrina Smid Simon Steinberg Probing the Validity of the Zintl−Klemm Concept for Alkaline-Metal Copper Tellurides by Means of Quantum-Chemical Techniques Materials tellurides polar intermetallics bonding analyses |
| title | Probing the Validity of the Zintl−Klemm Concept for Alkaline-Metal Copper Tellurides by Means of Quantum-Chemical Techniques |
| title_full | Probing the Validity of the Zintl−Klemm Concept for Alkaline-Metal Copper Tellurides by Means of Quantum-Chemical Techniques |
| title_fullStr | Probing the Validity of the Zintl−Klemm Concept for Alkaline-Metal Copper Tellurides by Means of Quantum-Chemical Techniques |
| title_full_unstemmed | Probing the Validity of the Zintl−Klemm Concept for Alkaline-Metal Copper Tellurides by Means of Quantum-Chemical Techniques |
| title_short | Probing the Validity of the Zintl−Klemm Concept for Alkaline-Metal Copper Tellurides by Means of Quantum-Chemical Techniques |
| title_sort | probing the validity of the zintl klemm concept for alkaline metal copper tellurides by means of quantum chemical techniques |
| topic | tellurides polar intermetallics bonding analyses |
| url | https://www.mdpi.com/1996-1944/13/9/2178 |
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