Farkaš Barbara, de Leeuw Nora H
School of Chemistry, Cardiff University, Cardiff CF10 3AT, UK.
School of Chemistry, University of Leeds, Leeds LS2 9JT, UK.
Materials (Basel). 2021 Jun 28;14(13):3611. doi: 10.3390/ma14133611.
The focus of this review is on the physical and magnetic properties that are related to the efficiency of monometallic magnetic nanoparticles used in biomedical applications, such as magnetic resonance imaging (MRI) or magnetic nanoparticle hyperthermia, and how to model these by theoretical methods, where the discussion is based on the example of cobalt nanoparticles. Different simulation systems (cluster, extended slab, and nanoparticle models) are critically appraised for their efficacy in the determination of reactivity, magnetic behaviour, and ligand-induced modifications of relevant properties. Simulations of the effects of nanoscale alloying with other metallic phases are also briefly reviewed.
本综述的重点是与用于生物医学应用（如磁共振成像（MRI）或磁性纳米颗粒热疗）的单金属磁性纳米颗粒效率相关的物理和磁性性质，以及如何通过理论方法对其进行建模，其中讨论以钴纳米颗粒为例。对不同的模拟系统（团簇、扩展平板和纳米颗粒模型）在确定反应性、磁性行为以及配体诱导的相关性质修饰方面的功效进行了批判性评估。还简要回顾了与其他金属相进行纳米级合金化效应的模拟。
