Breathing Raman modes in Ag2S nanoparticles obtained from F9 zeolite matrix

•Raman breathing modes in small silver sulfide nanoparticles.•Low energy (AgS)n clusters.•Vibrational spectra predicted by DFT.•Zeolite synthesis for small nanoparticles.

Ag2S nanoparticles were synthesized with a combination of synthetic F9, silver nitrate (AgNO3) and monohydrated sodium sulfide (Na2S9H2O). An ionic exchange was achieved via hydrothermal reaction. Nanoparticles with a predominant size ranging from 2 to 3 nm were obtained through Transmission Electron Microscopy (TEM). The nanoparticles feature a phase P21/n (14) monoclinic structure. A Raman band can be observed at around 250 cm−1 in the nanoparticles. Furthermore, the vibrational properties and stability parameters of the clusters (AgS)n, (with n = 2-9) were studied by the Density Functional Theory (DFT). The approximation levels used with DFT were: Local Spin Density Approximation (LSDA) and Becke's three-parameter and the gradient corrected functional of Lee, Yang and Puar (B3LYP) in combination with the basis set LANL2DZ (the effective core potentials and associated double-zeta valence). The Radial Breathing Mode (RBM) for B3LYP was found between 227 and 295 cm−1 as well as in longer wavelengths for LSDA.

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