Fig. 5: Investigation of UV-vis absorption. | Nature Communications

Fig. 5: Investigation of UV-vis absorption.

From: Atomically precise gold nanoclusters at the molecular-to-metallic transition with intrinsic chirality from surface layers

Fig. 5: Investigation of UV-vis absorption.The alternative text for this image may have been generated using AI.

a UV–vis absorption spectrum (purple line) of Au138(SR)48 in dichloromethane at room temperature48 and the calculated spectra (red and blue lines) of the two enantiomers with STDDFT formalism and PBE/SVP level of theory. The stick spectra are illustrated for the selected 100 transitions with the highest oscillator strength. b Excited-state analysis for the origins of peak 1 (≈360 nm), peak 2 (≈430 nm), and peak 3 (≈540 nm), respectively. Arrows represent the major contributions from occupied → virtual transitions for each peak. Supplementary Table 4 shows a more detailed orbital composition analysis along with transition information for the selected excited states. Source data are provided as a Source Data file.

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