Making fullerene cages breathe Wei Zhao 1 , Robert Jones 1 , Roberto D’Agosta 2, 3 and Francesca Baletto 1, 4
1 Department of Physics, King’s College London, UK, 2 Nano-bio Spectroscopy Group, Department of Polymers and Advanced Materials: Physics, Chemistry and Technology, Universidad del País Vasco UPV/EHU, Spain, 3 Ikerbasque, Basque Foundation for Science, Spain, 4 Department of Physics,Universitá di Milano, Italy Metallic nanoparticles showing enhanced optical and plasmonic properties are at the heart of developing new technologies for harvesting and converting sunlight into chemical and electrical energy. The size and shape- dependence of optical properties of coinage nanoparticles is a feature of high importance and is drawing considerable scientific interest. In this poster, optical properties change of fullerene structures of Au32, Cu32 and Ag32, when they inflate and deflate, will be presented. Significant differences in the extinction spectra by employing a classical approach based on Green’s dyadic method as well as by means of real-time time-dependent density functional theory in which we calculate the optical spectrum via a delta-kick simulation, comparing results with the ground-state energetic property of the HOMO–LUMO (HL) gap. Red-shift of the optical spectrum is expected as the fullerenes inflate, with only a ±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. References 1. W Zhao et al 2022 J. Phys.: Condens. Matter 34 224005 2. Baletto, and R Ferrando, Phys. Chem. Chem. Phys., 2015,17, 28256-28261
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