In the present work, the geometry, energy stabilization and electronic structure of phosphine- and triphenylphosphine-protected core-centered Au93+ clusters was studied theoretically. The most stable structures are systems with the gold core symmetries D2h and D4d.  For these nanoclusters, time-dependent density functional theory calculations were used to study of electronic structure of gold cores Au93+ and gold clusters Au9L83+ (L = PH3, PPh3) with symmetry D2h and D4d, and the magnetic circular dichroism (MCD) spectra of these systems were theoretically reproduced and interpreted. The calculations are performed with the Amsterdam Density Functional program.  Geometry optimization is carried out with the BP86/TZP level of theory; the calculations of MCD spectra were performed with the LB94 functional with TZP basis sets.

TDDFT magnetic circular dichroism spectra of Au9L83+ (L = PH3, PPh3) gold clusters

247th National Meeting (2014)

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