Theoretical insight into structural and electronic properties of cationic Sc n + (n=2-13): A benchmark study

摘要

Geometric, thermodynamic and electronic properties of cationic scandium clusters are studied. Geometric optimizations and stable spin states of Sc2+are assessed on high levelab-initiocoupled 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.