超原子軌道の分子軌道を用いた概念

山崎将弥, 堤勇旗, 鳥羽輝晋, 石井知彦, 坂根弦太

超原子, クラスター, 原子軌道, 分子軌道, 超原子軌道
Superatom is a nanocluster comprised of metal atoms. The research of the superatom is progressing vigorously all over the world, because its structure is difficult to decompose and exists stably and shows chemical properties similar to atoms. The formation of strong bonds or closed electronic shells by groups of atoms can create species that react as if they were one atom. In this study, we investigate to reveal the electronic states of the superatomic orbital by means of the molecular orbitals. We also investigate that the relationship between the electronic states and the chemical properties. In this study, electronic state calculation of superatom Al13 has been done, in addition to the complex molecule Al13I which is created by a chemical bonding between the superatoms and atoms. These electronic states have been visualized as 3D wave functions. As a result, we are able to visually grasp the superatomic orbital and superatomic molecular orbital. In the future, we will continue to examine other superatom models and increase the data makes it possible to compare atomic and superatomic, superatomic to each other, and more precise results can be obtained.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

30

1&2

100

103