{"title":"Global lowest energy structures and electronic properties of InnM (M = Mn, Fe, Co, Ni, n = 6–9) clusters","authors":"Na Liu, Xin Liu, Hongshan Chen","doi":"10.1140/epjd/s10053-024-00903-w","DOIUrl":null,"url":null,"abstract":"<div><p>The global lowest-energy structures of the transition metal (TM) doped In<sub>n</sub>M (M = Mn, Fe, Co, Ni, n = 6–9) clusters are studied by using genetic algorithm combined with spin-polarized density functional theories. The low energy structures suggest that the basic building units of In<sub>n</sub>M in this size range are TM doped triangular prism and octahedron. For the lowest energy isomers, the TM atoms are endohedrally doped in In<sub>8</sub>Co/Ni and In<sub>9</sub>Fe and exohedrally doped in other clusters. Charge density analysis shows that Mn atom offers electron to the In<sub>n</sub> frames but Co and Ni accept electrons. The spin multiplicities of the lowest energy structures are the same with those of the TM atoms for the exohedrally doped In<sub>n</sub>M clusters for n = 6, 8, and the values are smaller by one for the endohedrally doped clusters. The molecular orbitals and density of states reveal that the 4s<sup>2</sup> electrons of the TM atoms and the 5s<sup>2</sup>5p valence electrons of the In atoms form superatomic orbitals consistent with the jellium model, but the 3d orbitals of the TM interact with the superatomic orbitals in different manners and are generally singly occupied.</p><h3>Graphical Abstract</h3>\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":789,"journal":{"name":"The European Physical Journal D","volume":"78 9","pages":""},"PeriodicalIF":1.5000,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The European Physical Journal D","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1140/epjd/s10053-024-00903-w","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"OPTICS","Score":null,"Total":0}
引用次数: 0
Abstract
The global lowest-energy structures of the transition metal (TM) doped InnM (M = Mn, Fe, Co, Ni, n = 6–9) clusters are studied by using genetic algorithm combined with spin-polarized density functional theories. The low energy structures suggest that the basic building units of InnM in this size range are TM doped triangular prism and octahedron. For the lowest energy isomers, the TM atoms are endohedrally doped in In8Co/Ni and In9Fe and exohedrally doped in other clusters. Charge density analysis shows that Mn atom offers electron to the Inn frames but Co and Ni accept electrons. The spin multiplicities of the lowest energy structures are the same with those of the TM atoms for the exohedrally doped InnM clusters for n = 6, 8, and the values are smaller by one for the endohedrally doped clusters. The molecular orbitals and density of states reveal that the 4s2 electrons of the TM atoms and the 5s25p valence electrons of the In atoms form superatomic orbitals consistent with the jellium model, but the 3d orbitals of the TM interact with the superatomic orbitals in different manners and are generally singly occupied.
期刊介绍：
The European Physical Journal D (EPJ D) presents new and original research results in:
Atomic Physics;
Molecular Physics and Chemical Physics;
Atomic and Molecular Collisions;
Clusters and Nanostructures;
Plasma Physics;
Laser Cooling and Quantum Gas;
Nonlinear Dynamics;
Optical Physics;
Quantum Optics and Quantum Information;
Ultraintense and Ultrashort Laser Fields.
The range of topics covered in these areas is extensive, from Molecular Interaction and Reactivity to Spectroscopy and Thermodynamics of Clusters, from Atomic Optics to Bose-Einstein Condensation to Femtochemistry.
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