NDLI: Magnetic superatoms in cage doped 13-atom trimetallic Mg n Li12− n Sc (n = 1–8) clusters and their assembled discrete supermolecules: a theoretical prediction

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Magnetic superatoms in cage doped 13-atom trimetallic Mg n Li12− n Sc (n = 1–8) clusters and their assembled discrete supermolecules: a theoretical prediction

Content Provider	Scilit
Author	Yan, Li Juan Liu, Jun Shi, Wenqing Shao, Jianmei
Copyright Year	2021
Description	Journal: Journal of Physics B: Atomic, Molecular and Optical Physics Designing the novel cluster units is a major concern in the cluster assembled materials. With the aid of particle swarm optimization (PSO) algorithm and density functional theory (DFT) calculations, we have identified the geometric and electronic structures of 13-atom MgnLi12-nSc (n=1-8) nanoclusters. The icosahedral structures are discovered as their respective global minima except Mg8Li4Sc, of which the cage structure is destroyed due to a magnesium atom outside the external metal cage. As the magnesium atoms increases, there is a sharp energy drop thereafter Mg5Li7Sc, and a large gain energy in MgnLi12-nSc (n=3-5) is indicative of their especial stability. Molecular orbital analysis shows that the high stable clusters have the characteristics of magnetic superatoms. Then, the second stable magnetic cluster of Mg4Li8Sc is chosen as a possible building unit and the five-membered face-sharing motif is adopted. Mg4Li13Sc2 with the supermolecular properties are successfully constructed. Though the outer cage doped, this could to be a useful way to form the magnetic superatoms. Our findings further enrich building units that may aid in developing cluster-materials and tailoring their properties.
Related Links	https://iopscience.iop.org/article/10.1088/1361-6455/abfed8/pdf
ISSN	09534075
e-ISSN	13616455
DOI	10.1088/1361-6455/abfed8
Journal	Journal of Physics B: Atomic, Molecular and Optical Physics
Issue Number	14
Volume Number	54
Language	English
Publisher	IOP Publishing
Publisher Date	2021-07-14
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics B: Atomic, Molecular and Optical Physics Environmental Engineering
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics Condensed Matter Physics

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