Theoretical insight into structural and electronic properties of cationic Scn+ (n=2-13): A benchmark study
| Autor: | Ralf Ludwig, Tariq Mahmood, Saira Sajjad, Khurshid Ayub |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics
010304 chemical physics Spin states Basis (linear algebra) Binding energy Cationic polymerization chemistry.chemical_element General Chemistry 010402 general chemistry Condensed Matter Physics 01 natural sciences Molecular physics 0104 chemical sciences Coupled cluster chemistry 0103 physical sciences Benchmark (computing) General Materials Science Scandium Ionization energy |
| Zdroj: | Solid State Sciences. 86:60-68 |
| ISSN: | 1293-2558 |
| DOI: | 10.1016/j.solidstatesciences.2018.10.002 |
| Popis: | Geometric, thermodynamic and electronic properties of cationic scandium clusters are studied. Geometric optimizations and stable spin states of Sc2+ are assessed on high level ab-initio coupled cluster method CCSD(T) with different dunning correlation consistent basis sets (aug-cc-pVDZ, aug-cc-pVTZ and aug-cc-pVQZ). Then, 23 DFT functionals belonging to different classes are evaluated at 6-31G (d), LANL2MB, LANL2DZ and Def2-SVP basis sets, and the results are compared with the benchmarked coupled cluster calculations. Due to excellent correlation, PBEPBE/LANL2DZ was chosen to perform calculation of higher scandium cationic clusters Scn+ (n = 3-13). In addition, we explored relative stability, binding energies, second order energy differences, vertical ionization energies, vertical electron affinities and HOMO-LUMO gaps. Moreover, these results are also compared with the neutral scandium clusters. |
| Databáze: | OpenAIRE |
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