Dresden 2017 – wissenschaftliches Programm
MM 63.1: Vortrag
Donnerstag, 23. März 2017, 12:00–12:15, IFW D
Nanoplasmonics from large-scale ab initio calculations: op- posite trends in Ag and Na clusters — •Marc Barbry1, Peter Koval2, Natalia E. Koval1, Javier Aizpurua1, and Daniel Sánchez1,2 — 1Material Physics Center, San Sebastián, Spain — 2Donostia International Physics Center, San Sebastián, Spain
An accurate description of electronic excitations is indispensable for understanding material properties and designing nanoscale devices. For instance, using large-scale TDDFT calculations, we have recently demonstrated the importance of taking into account the details of the atomic-scale structure  and the quantization of electron transport  in metal nanostructures in order to accurately describe their plasmonic properties. In this contribution we will compare the surface plasmon resonance of sodium and silver clusters within the same framework of iterative TDDFT . Recent progress in our implementation made it possible to perform calculations of large clusters of diameters ranging from a few Å to 4–5 nm, counting up to 5000 silver atoms and using only modest computational resources (a 32-core node with 500GB RAM). With these new capabilities, we have characterized the size-scaling of the SPR frequency for both sodium and silver clusters. As expected these two materials show opposite behaviours that can be related to the different spill out of charge at the surface and to the additional screening created by the 4d electrons in silver.
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