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Doped deltahedral organo-Zintl superalkali cations
dc.contributor.author | Naaresh Reddy, G | |
dc.contributor.author | Parida, Rakesh | |
dc.contributor.author | Munõz-Castro, Álvaro | |
dc.contributor.author | Jana, Madhurima | |
dc.contributor.author | Giri, Santanab | |
dc.date.accessioned | 2020-09-15T19:08:27Z | |
dc.date.available | 2020-09-15T19:08:27Z | |
dc.date.issued | 2020-11-16 | |
dc.identifier | 10.1016/j.cplett.2020.137952 | |
dc.identifier.issn | 00092614 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12728/6815 | |
dc.description.abstract | The doped deltahedral Zintl clusters are known for decades. Here, we report a functionalized doped organo-Zintl clusters [Ge7P2R3](R = CH3, C2H5 & C3H3) derived from the doped [Ge7P2]2− Zintl ion by replacing germanium atoms in deltahedral Ge94− cluster with Phosphorus (P). Using first principle calculation, we show that, it is also possible to design superalkali compounds by using doped deltahedral Zintl ions as a core with suitable organic aliphatic and cyclic ligands. The calculated vertical electron affinities (VEAs) of designed Zintl complexes are lower than alkali metals ionization energy (IE = 3.89–5.34 eV). | es_ES |
dc.language.iso | en | es_ES |
dc.publisher | Elsevier B.V. | es_ES |
dc.subject | DFT | es_ES |
dc.subject | Superalkali | es_ES |
dc.subject | Vertical electron affinity | es_ES |
dc.subject | Zintl ion | es_ES |
dc.title | Doped deltahedral organo-Zintl superalkali cations | es_ES |
dc.type | Article | es_ES |