Doped deltahedral organo-Zintl superalkali cations
MetadataShow full item record
Naaresh Reddy, G
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).
Showing items related by title, author, creator and subject.
The simultaneous recognition mechanism of cations and anions using macrocyclic-iodine structures: insights from dispersion-corrected DFT calculations (2020) Pereira Orenha, Renato; Nagurniak, Glaucio R.; Cachoeira Colaço, Matheus; Finoto Caramori, Giovanni; Jeomar Piotrowski, Maurício; de Araújo Batista, Krys Elly; Muñoz-Castro, Alvaro; de Almeida Silva, Breno; Esteves, Benjamim José; Parreira, R. L.T. (NLM (Medline), 2020-11-07)The recent development of compounds for recognizing ions highlights the applicability of this area. In this work, the simultaneous recognition of cations (Li+, Na+ and K+) and anions (F-, Cl- and I-) using a macrocycle ...
A superatomic molecule under the spin-orbit coupling: Insights from the electronic properties in the thiolate-protected Au38(SR)24 cluster (2020) Muñoz-Castro A. (John Wiley and Sons Inc., 2018)
On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C20 (E = Si, Ge, Sn, Pb) series from relativistic DFT calculations (2020) Muñoz-Castro A.; King R.B. (John Wiley and Sons Inc., 2017)