Fig. 4: TDDFT calculation results of cluster 1. | Nature Communications

Fig. 4: TDDFT calculation results of cluster 1.

From: Interplay of kernel shape and surface structure for NIR luminescence in atomically precise gold nanorods

Fig. 4

a Experimental absorption spectrum of 1 and simulated spectrum of [Au28(SH)14(H2PNHPH2)3]2+, I/II/III correspond to the absorption peaks of 543, 650 and 760 nm. b Kohn–Sham molecular orbital energy levels diagram and the associated populations of atomic orbitals in each KS molecular orbital for [Au28(SH)14(H2PNHPH2)3]2+. c Frontier orbitals including HOMO and LUMO distribution for ground state (S0) and the excited states (S1 and T1) of [Au28(SH)14(H2PNHPH2)3]2+. Source data are provided as a Source Data file.

Back to article page