Fig. 4: DFT calculations for the optical spectra and coupling strength of Cu8 and Cu10 clusters. | Nature Communications

Fig. 4: DFT calculations for the optical spectra and coupling strength of Cu8 and Cu10 clusters.

From: Fluorescence resonance energy transfer in atomically precise metal nanoclusters by cocrystallization-induced spatial confinement

Fig. 4

a DFT calculated the absorption and emission spectra of Cu8 or Cu10 nanoclusters (solid lines). Dashed lines represented the experimental spectra. A uniform shift of 0.13 eV and adjusted Gaussian broadening were applied to the calculated spectra. Red lines: excitation spectra; blue lines: emission spectra. b The correlation between the electronic coupling strength and the center-to-center distance of transition dipoles. c Schematic diagram of the molecule plane for the Cu8@Cu10 cocrystal with green arrows labeling the best-fitted molecule plane. d Parameters for determining the orientation parameter (κ). e Calculated electronic coupling strength of transition dipoles with respect to the donor–acceptor orientation parameter squared (κ2). The orientation parameter (κ) and orientation parameter squared (κ2) are a unitless quantity.

Back to article page