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Title: Periodicity of molecular clusters based on symmetry-adapted orbital model
Authors: Tsukamoto, Takamasa
Haruta, Naoki
Kambe, Tetsuya
Kuzume, Akiyoshi
Yamamoto, Kimihisa
Author's alias: 塚本, 孝政
春田, 直毅
神戸, 徹也
葛目, 陽義
山元, 公寿
Keywords: Computational chemistry
Issue Date: 19-Aug-2019
Publisher: Springer Nature
Journal title: Nature Communications
Volume: 10
Start page: 3727
Abstract: The periodic table has always contributed to the discovery of a number of elements. Is there no such principle for larger-scale substances than atoms? Many stable substances such as clusters have been predicted based on the jellium model, which usually assumes that their structures are approximately spherical. The jellium model is effective to explain subglobular clusters such as icosahedral clusters. To broaden the scope of this model, we propose the symmetry-adapted orbital model, which explicitly takes into account the level splittings of the electronic orbitals due to lower structural symmetries. This refinement indicates the possibility of an abundance of stable clusters with various shapes that obey a certain periodicity. Many existing substances are also governed by the same rule. Consequently, all substances with the same symmetry can be unified into a periodic framework in analogy to the periodic table of elements, which will act as a useful compass to find missing substances.
Rights: © The Author(s) 2019. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit
DOI(Published Version): 10.1038/s41467-019-11649-0
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