Density functional theory study of structural, electronic and CO adsorption properties of anionic Scn− (n = 2–13) clusters
| Autor: | Tariq Mahmood, Khurshid Ayub, Muhammad Ali Hashmi, Saira Sajjad |
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| Rok vydání: | 2019 |
| Předmět: |
010304 chemical physics
Spin states Chemistry Binding energy chemistry.chemical_element 010402 general chemistry Condensed Matter Physics 01 natural sciences Biochemistry 0104 chemical sciences Transition metal Chemical physics 0103 physical sciences Physics::Atomic and Molecular Clusters Molecule Density functional theory Scandium Physical and Theoretical Chemistry Ionization energy Basis set |
| Zdroj: | Computational and Theoretical Chemistry. 1163:112511 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2019.112511 |
| Popis: | Clusters are aggregates or assemblies of atoms and have properties intermediate between bulk and molecules. Among transition metals, the studies regarding scandium clusters and in particular anionic scandium clusters are very scarce. Herein, geometric and electronic properties of anionic scandium clusters Scn− (n = 2–13) are studied by gradient-corrected exchange-correlation functional PBEPBE with LANL2DZ basis set. A number of possible geometries are taken into account for optimizations at different spin states. Furthermore, their relative stabilities have been evaluated by different parameters such as relative stability, binding energies and second order energy differences. Electronic properties are judged from vertical ionization energies, vertical electron affinities and HOMO-LUMO gaps. In addition, the role of pristine Scn− (n = 2–8) clusters as a CO adsorption surfaces are also evaluated. The larger interactions energies for Sc CO clusters depict their higher stability in comparison to Sc OC interaction mode. |
| Databáze: | OpenAIRE |
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