A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles

Abstract

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.

High-Moment FeCo Magnetic Nanoparticles Obtained by Topochemical H2 Reduction of Co-Ferrites

“…High-magnetic-moment nanoparticles (MNPs), such as metallic Fe, Co, α -Fe 16 N 2 , and FeCo(Ni) binary alloys, have been the subject of intense research activity, owing to their potential applications in many different fields [1][2][3][4][5][6][7][8] exploiting their high saturation magnetization (M S ) which exceed by a factor of two or more the typical values of oxide materials (e.g., Fe 3 O 4 and CoFe 2 O 4 ) [5]. A high magnetic moment is strongly desired for theranostic applications, as it leads to (1) a more efficient manipulation of magnetic particles by an external magnetic field and (2) higher contrast in magnetic particle or magnetic resonance imaging and more efficient heat generation in hyperthermia treatments [9].…”

AuCo nanoparticles: ordering, magnetisation, and morphology trends predicted by DFT

“…Considering that the average size of NPs in many applications does not exceed a couple of nanometres, it is important to understand this simultaneous effect of NP size and surface structure, which has been demonstrated in the literature on examples of equilibrium configuration, 60 adsorption, [61][62][63] catalytic activity, 64,65 and magnetic properties. [66][67][68][69] For this reason, the calculations carried out here were performed using particle models.…”

“…Considering that the average size of NPs in many applications does not exceed a couple of nanometres, it is important to understand this simultaneous effect of NP size and surface structure, which has been demonstrated in the literature on examples of equilibrium configuration, 60 adsorption, [61][62][63] catalytic activity, 64,65 and magnetic properties. [66][67][68][69] For this reason, the calculations carried out here were performed using particle models. The computational search for the low-energy geometric structures of a given NP size comprises an additional problemthe number of NP isomers (same size, different shape) increases drastically with the increase in the number of atoms.…”

Atomically Precise Core-Tailored Metal Chalcogenide Nanoclusters: Tuning the Electronic Structure and Magnetic Properties

“…Solution-phase synthesis of clusters is typically controlled using ligands that protect the core from degradation, due to reactions with ambient gas molecules and/or coalescence. Although ligated gold and silver clusters are by far the most studied systems, − ligated metal chalcogenide clusters have recently attracted a great deal of attention due to their stability and magnetic properties. − Several superatomic cluster cores including Co 6 S 8 have been identified, making these species particularly attractive for the design of superatomic solids. , It has been demonstrated that choice of ligands and single-atom substitution to the cluster core may be used to tailor its properties. − In this paper, we present a systematic study of the incorporation of the 3rd row transition metal atoms into the core of metal chalcogenide Co 6 S 8 L 6 (L = triethyl phosphine, P­(CH 2 CH 3 ) 3 , or PEt 3 ) clusters and examine the effect of atom-by-atom substitution on their structure, stability, and magnetic properties.…”