posted on 2024-10-31, 10:04authored byAndré Rodrigues-Pinheiro, Amanda F. Gouveia, Elson Longo, Juan Andrés, Miguel A. San-Miguel
The formation of
metal nanoparticles triggered by electron beam
irradiations on the parent metal oxide is well-established, yet the
precise mechanism remains elusive. To gain deeper insights into the
time evolution of the electron beam-driven processes on (011), (111),
(001), and (110) surfaces of β-Ag2WO4,
we have employed density functional theory (DFT) calculations and
ab initio molecular dynamics (AIMD) simulations to reveal the diffusion
processes of Ag cations, the amorphization of the surfaces, and a
straightforward interpretation of the time evolution for the formation
of Ag nanoclusters at the β-Ag2WO4 surfaces.
Present findings advanced a clear visualization, at the atomic level,
of how the added electrons induce structural and electronic transformations
at β-Ag2WO4 to render the formation of
Ag metal nanoparticles/β-Ag2WO4 n/p-type
semiconductors.