[Published online Journal of Computer Chemistry, Japan Vol.17, A28-A33, by J-STAGE]
<Title:> IV族ホモ六員環から成るナノリボン，ナノリング，ナノチューブの基底状態におけるスピン多重度安定性
<Author(s):> 松永 雄樹, 武田 京三郎
<Abstract:> We systematically investigate the molecular and electronic structures of the group-IV (C, Si, Ge) nano-systems such as nanoribbons (NRBs), nanorings (NRGs) and nanotubes (NTBs). The present calculation reveals that C nano-system has a planar structure whereas Si and Ge ones have a non-planar structure. Focusing on the electron correlation, we further investigate the planarity/non-planarity of these nano-systems, and study the energetics of the singlet-triplet (ST) crossover in the ground state. We then extend our study to the infinite NRB and NTB systems and find that these nano-systems have the ground-state spin singlet.
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<URL:> https://www.jstage.jst.go.jp/article/jccj/17/5/17_2018-0060/_article/-char/ja/
