Rodrigues-Pinheiro André, Gouveia Amanda F, Longo Elson, Andrés Juan, San-Miguel Miguel A
Institute of Chemistry, State University of Campinas, Campinas 13083-970, Brazil.
Department of Physical and Analytical Chemistry, University Jaume I, Castelló 12071, Spain.
ACS Phys Chem Au. 2024 Oct 31;5(2):139-150. doi: 10.1021/acsphyschemau.4c00062. eCollection 2025 Mar 26.
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-AgWO, 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-AgWO surfaces. Present findings advanced a clear visualization, at the atomic level, of how the added electrons induce structural and electronic transformations at β-AgWO to render the formation of Ag metal nanoparticles/β-AgWO n/p-type semiconductors.
电子束辐照母体金属氧化物引发金属纳米颗粒的形成已得到充分证实，但其精确机制仍不清楚。为了更深入地了解电子束驱动过程在β-AgWO的(011)、(111)、(001)和(110)表面上随时间的演变，我们采用密度泛函理论(DFT)计算和从头算分子动力学(AIMD)模拟来揭示Ag阳离子的扩散过程、表面的非晶化以及对β-AgWO表面形成Ag纳米团簇的时间演变的直接解释。目前的研究结果在原子水平上清晰地呈现了添加的电子如何在β-AgWO上诱导结构和电子转变，从而形成Ag金属纳米颗粒/β-AgWO n/p型半导体。
