Relativistic and nonrelativistic structures, stabilities and electronic properties of small neutral gold clusters
| Autor: | Ali H. Pakiari, Mahnaz Jabbarzadeh Sani |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Chemistry
Binding energy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Biochemistry Molecular physics 0104 chemical sciences Bond length Fragmentation (mass spectrometry) Polarizability Ionization Physics::Atomic and Molecular Clusters Cluster (physics) Physics::Chemical Physics Physical and Theoretical Chemistry 0210 nano-technology Adiabatic process Anisotropy |
| Zdroj: | Computational and Theoretical Chemistry. :18-28 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2018.05.009 |
| Popis: | This work uses the nonrelativistic and scalar-relativistic second-order Douglas-Kroll-Hess (DKH2) Hamiltonians together with the all-electron basis sets to determine the structures, stabilities and electronic properties of the small neutral gold clusters, Aun (n ≤ 6). Several levels of theory including the all-electron scalar-relativistic DKH2-M06HF/TZP-DKH, DKH2-B3LYP/TZP-DKH and DKH2-B3LYP/DZP-DKH along with the nonrelativistic B3LYP/DZP are used to calculate the static polarizabilities, polarizability anisotropies, second difference of the cluster energies, fragmentation energies, binding energies, the highest occupied-lowest unoccupied (HOMO-LUMO) energy gaps, ionization potentials and electron affinities of the small gold clusters. We find that the vertical ionization potentials and adiabatic electron affinities are in good agreement with the experimental data at the DKH2-B3LYP/DZP-DKH level of theory, while the best bond length and geometries are obtained at the DKH2-M06HF/TZP-DKH level. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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