Nano-Saturn: Theoretical design of new C-60 inclusion compounds

Kigure Shota; Okada Susumu

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Nano-Saturn: Theoretical design of new C-60 inclusion compounds

机译：纳米土星：新型C-60夹杂物的理论设计

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We theoretically investigate a nanoscale model of Saturn consisting of C-60 and [24]circulene (nano-Saturn) as a novel inclusion compound based on first-principles total-energy calculations using density functional theory. We found that nano-Saturn is energetically stable compared with other known C-60 inclusion compounds. Furthermore, the formation reaction of nano-Saturn is exothermic with an energy gain of 0.5 eV per molecule. The electronic structure of nano-Saturn possesses complex structure because of the deep lowest unoccupied state of C-60. (C) 2015 The Japan Society of Applied Physics

机译：基于第一原理使用密度泛函理论计算总能量，我们从理论上研究了由C-60和[24] circulene（nano-Saturn）组成的新型Saturn纳米尺度模型。我们发现与其他已知的C-60夹杂物相比，纳米土星在能量上稳定。此外，纳米土星的形成反应是放热的，每个分子的能量增益为0.5 eV。纳米土星的电子结构由于C-60的最低空载状态而具有复杂的结构。（C）2015年日本应用物理学会

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《Japanese journal of applied physics》 |2015年第6s1期|06FF01.1-06FF01.3|共3页
作者
Kigure Shota; Okada Susumu;
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Univ Tsukuba, Grad Sch Pure & Appl Sci, Tsukuba, Ibaraki 3058577, Japan;

Univ Tsukuba, Grad Sch Pure & Appl Sci, Tsukuba, Ibaraki 3058577, Japan|Japan Sci & Technol Agcy, CREST, Chiyoda Ku, Tokyo 1020075, Japan;

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Nano-Saturn: Theoretical design of new C-60 inclusion compounds

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