Making copper, silver and gold fullerene cages breathe. (1st June 2022)

• Record Type: Journal Article
• Authors: Zhao, W; Jones, R M; D'Agosta, R; Baletto, F
• Is Part Of: Journal of physics. Volume 34:Number 22(2022)
• Publication Date: 2022-06-01
• Subjects: fullerene cage -- extinction spectra -- optical spectrum -- Green's dyadic method -- TD-DFT; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac5b00
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: We show that optical properties change when the fullerene structures of Au32, Cu32 and Ag32 inflate and deflate. 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 continue to calculate the optical spectrum (OP) via a δ -kick simulation, comparing results with the ground-state energetic property the HOMO–LUMO (HL) gap. Red-shift of the OP is expected as the fullerenes inflate, with only ±10% change in the size. As the fullerene breathes, a 0.8 eV shift in the first peak position could be observed in the gold nanoparticle. Ag has a smoother behaviour than both Au and Cu. We have also found changes in the optical spectra can not be directly interpreted as a result of changes in the HL gap.