Fig. 4: Time-dependent density functional theory (TDDFT) energies for singlets (Sn, n = 1–5) and triplets (Tn, n = 1–5) states. | Communications Chemistry

Fig. 4: Time-dependent density functional theory (TDDFT) energies for singlets (Sn, n = 1–5) and triplets (Tn, n = 1–5) states.

From: Ligand impact on reactive oxygen species generation of Au10 and Au25 nanoclusters upon one- and two-photon excitation

Fig. 4

TDDFT energies are shown for a Au10AcCys10 and b Au10SG10. Singlet-triplet (ES1-ET1) energy gaps are: ΔES-T (Au10AcCys10) = 0.68 eV and ΔES-T (Au10SG10) = 0.67 eV. For details on structures optimization see Computational Approach. Gold atoms in structures are labeled yellow. Ligands are detailed in windows of Fig. 2.

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