Electron binding motifs in the (CS2)n− (n>4) cluster anions

2008 ◽  
Vol 129 (24) ◽  
pp. 244309 ◽  
Author(s):  
Terefe Habteyes ◽  
Andrei Sanov
Keyword(s):  
Cluster Anions ◽  
Binding Motifs ◽  
Electron Binding

Electron Binding Motifs of (H2O)n-Clusters

2006 ◽  
Vol 128 (17) ◽  
pp. 5828-5833 ◽  
Author(s):  
Thomas Sommerfeld ◽  
Kenneth D. Jordan
Keyword(s):  
Binding Motifs ◽  
Electron Binding

scholarly journals Importance of self-interaction-error removal in density functional calculations on water cluster anions

2020 ◽  
Vol 22 (7) ◽  
pp. 3789-3799 ◽  
Author(s):  
Jorge Vargas ◽  
Peter Ufondu ◽  
Tunna Baruah ◽  
Yoh Yamamoto ◽  
Koblar A. Jackson ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Water Cluster ◽  
Density Functional ◽  
Binding Energies ◽  
Cluster Anions ◽  
Orbital Energies ◽  
Error Removal ◽  
Electron Binding Energies ◽  
Electron Binding

Removing self-interaction errors in density functional approximations results in significantly improved vertical detachment energies of water anions and is essential for obtaining orbital energies consistent with electron binding energies.

Supramolecular Assembly of U(IV) Clusters and Superatoms

2020 ◽  
Author(s):  
Ian Colliard ◽  
Gregory Morrosin ◽  
Hans-Conrad zur Loye ◽  
May Nyman
Keyword(s):  
Quantum Dots ◽  
Supramolecular Assembly ◽  
Emergent Properties ◽  
Organic Media ◽  
Body Centered Cubic ◽  
Cluster Anions ◽  
Charge Balance ◽  
Interpenetrating Networks ◽  
Hierarchical Assembly ◽  
Two Parameters

Superatoms are nanometer-sized molecules or particles that can form ordered lattices, mimicking their atomic counterparts. Hierarchical assembly of superatoms gives rise to emergent properties in superlattices of quantum-dots, p-block clusters, and fullerenes. Here, we introduce a family of uranium-oxysulfate cluster anions whose hierarchical assembly in water is controlled by two parameters; acidity and the countercation. In acid, larger Ln<sup>III</sup> (Ln=La-Ho) link hexamer (U<sub>6</sub>) oxoclusters into body-centered cubic frameworks, while smaller Ln<sup>III</sup> (Ln=Er-Lu &Y) promote linking of fourteen U<sub>6</sub>-clusters into hollow superclusters (U<sub>84</sub> superatoms). U<sub>84</sub> assembles into superlattices including cubic-closest packed, body-centered cubic, and interpenetrating networks, bridged by interstitial countercations, and U<sub>6</sub>-clusters. Divalent transition metals (TM=Mn<sup>II </sup>and Zn<sup>II</sup>), with no added acid, charge-balance and promote the fusion of 10 U<sub>6</sub> and 10 U-monomers into a wheel–shaped cluster (U<sub>70</sub>). Dissolution of U<sub>70</sub> in organic media reveals (by small-angle Xray scattering) that differing supramolecular assemblies are accessed, controlled by TM-linking of U<sub>70</sub>-clusters. <br>

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