Optical properties of Cu, Ag, and Au nanoparticles with different sizes and shapes

Abstract The absorption spectra of various sizes of nanoparticles of copper (Cu), silver (Ag), and gold (Au) are theoretically investigated. The density functional theory (DFT), time‐dependent DFT (TDDFT), and real‐time TDDFT are used to demonstrate how size and shape affect their optical properties and how these are evolved as the number of atoms increases. For this reason, the focus was turned on almost spherical nanoparticles cut out from the corresponding crystal structure (called 0D), elongated ones (1D), and flattened ones (2D). The nature of the observed absorption peaks is further analyzed with the help of transition contribution maps and induced density plots which help us identify the emergence of probable plasmonic resonances as the size of the nanoparticles increases.