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Consideration of Super Atomic Hibrid Orbital in Super Atom M@Al12 (M = Be, Mg, Ca, Sr)
Teruyuki Toba 1, Ishii Tomohiko 1, Syoya Yamasaki 1, Sakane Genta 2

1 Department of Advanced Materials Science, Graduate School of Engineering, Kagawa University, 2217-20 Hayashi-cho, Takamatsu, Kagawa 761-0301, Japan

2 Department of Chemistry, Faculty of Science, Okayama University of Science, , 1-1 Ridaicho, Kita-ku, Okayama 700-0005, Japan


Abstract

We introduce SuperAtom, which is called a modern alchemy and has been studied around the world. The SuperAtom is a nanocluster composed of multiple atoms, for example Al13. But very interestingly, the “SuperAtom” can mimic the chemical properties of “atom”, for example, the Al13 exhibits the halogen atom Cl. If this SuperAtom is constructed to an appropriate size and can be synthesized freely, there is the possibility to be placed as an "artificial atom" in a three-dimensional periodic table such as the conventional two-dimensional periodic table. In recent years, the exhaustion of rare metals has become a big problem, so that in the next generation of materials and devices, the SuperAtoms play as an important role, and it is expected to be used for various materials or as a substitute for expensive metal catalysts such as Pt. From these points of view, the SuperAtoms have been studied all over the world up to now, but there is not much studies on their electronic structures. Therefore, in this study, we have analyzed the electronic state of the chalcogen-inclusive type SuperAtom M@Al12 (M = Be, Mg, Ca, Sr) by means of DV-Xα molecular orbital calculation. Our analysis revealed that the electronic configuration of the SuperAtom, which changed only the central atom, depends largely on the kind of doped atom. And we can also confirm the “SuperAtomic hybrid orbital” composed of SuperAtomic orbitals, and chalcogen characteristics.

Keywords: SuperAtom, SuperAtomic Hibrid Orbital

Topic: DV-Xa Method

Link: https://ifory.id/abstract/U8T6JGYCWK3w

Conference: THE 7th INTERNATIONAL CONFERENCE ON DV-X? METHOD (ICDM 2019)

Plain Format | Corresponding Author (Teruyuki Toba)

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