Data di Pubblicazione:
2022
Citazione:
Making Copper, Silver and Gold Fullerene cages breathe / W. Zhao, R. Jones, R. D'Agosta, F. Baletto. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 34:22(2022 Jun 01), pp. 224005.1-224005.9. [Epub ahead of print] [10.1088/1361-648x/ac5b00]
Abstract:
We show that optical properties change when the fullerene structure of Au32, Cu32and Ag32inflates and deflates, as a little balloon. We first observe significant differences in the extinction spectra employing a classical approach based on the Green's dyadic method. By means of real-time time-dependent density functional theory, we calculate the optical spectrum under a δ-kick simulation, and the results are compared with the ground-state energetic properties, such as the HOMO-LUMO gap. A red-shift of the optical spectrum is expected as the fullerenes inflate, with only ± 10% change in the size as the fullerene breathing, a 0.8 eV shift in the first peak position could be observed in the gold nanoparticle. Ag has a smoother behaviour than Au and Cu. We have also found changes in the optical spectra can not be directly interpreted as a result of changes in the HOMO-LUMO gap.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Green’s dyadic method; TD-DFT; extinction spectra; fullerene cage; optical spectrum;
Elenco autori:
W. Zhao, R. Jones, R. D'Agosta, F. Baletto
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