Electronic structure and stability of anionic AuGen (n = 1–20) clusters and assemblies: a density functional modeling
| Autor: | Debashis Bandyopadhyay |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
010405 organic chemistry
Binding energy chemistry.chemical_element Germanium Electronic structure 010402 general chemistry Condensed Matter Physics 01 natural sciences Molecular physics 0104 chemical sciences Nanoclusters Far infrared chemistry Atomic orbital Cluster (physics) Density functional theory Physical and Theoretical Chemistry |
| Zdroj: | Structural Chemistry. 30:955-963 |
| ISSN: | 1572-9001 1040-0400 |
| Popis: | In the present study electronic structure and stabilities of cationic gold-doped germanium clusters, AuGen (n = 1 to 20), and their assemblies have been investigated by density functional theory (DFT) modeling. Computational results show a good relationship between the thermodynamic parameters, average binding energy, embedding energy, fragmentation energy, etc., with the percentage hybridization between different Ge 4s, Ge 4p, and Au 5d atomic orbitals, which plays a dominating role in the stabilization of anionic AuGe7, AuGe10, Au(Ge7)2, Au(Ge9)2, and Au(Ge10)2 clusters. Other thermodynamic and chemical parameters are also found consistent with the observed thermodynamic stabilities of the nanoclusters. In smaller size range (n |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink