Geometrical effects of (14N@C60)2, 14N@C60 and C59N endohedral fullerenes within single-walled carbon nanotube as peapods on electronic structure and magnetic properties

Suzuki A.; Oku T.

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Geometrical effects of (14N@C60)2, 14N@C60 and C59N endohedral fullerenes within single-walled carbon nanotube as peapods on electronic structure and magnetic properties

机译：单壁碳纳米管中（14N @ C60）2、14N @ C60和C59N内嵌富勒烯对电子结构和磁性的几何影响

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Design of spin labels inside for possible molecular spintronics, which contains of 1D spin chain filling single-walled carbon nanotube (SWCNT) with magnetic endohedral fullerenes of (14N@C60)2, 14N@C60 and C59N has been proposed. Electronic structure and magnetic properties of (14N@C60) 2-SWCNT, 14N@C60-SWCNT, 14N@C 60 and C59N were characterized. Geometrical effect of (14N@C60)2, 14N@C60 and C59N within SWCNT on chemical shift of 13C, principal g-tensor, A-tensor in hfc of nitrogen atom and excited state transition was investigated by ab-initio density functional theory. The magnetic properties would be originated in the spin density distribution with π-electron interaction between encapsulated fullerenes and inner surface on SWCNT and extent of charge transfer.

机译：提出了可能的分子自旋电子学内部自旋标记的设计，该分子包含一维自旋链填充的单壁碳纳米管（SWCNT），其中磁性内面富勒烯为（14N @ C60）2、14N @ C60和C59N。表征了（14N @ C60）2-SWCNT，14N @ C60-SWCNT，14N @ C 60和C59N的电子结构和磁性。通过从头算密度泛函理论研究了SWCNT中（14N @ C60）2、14N @ C60和C59N对13C化学位移，主g-张量，氮原子hfc中的A-张量和激发态跃迁的几何影响。磁性来自于自旋密度分布，其中包封的富勒烯与SWCNT的内表面之间存在π电子相互作用以及电荷转移的程度。

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《Physica, B. Condensed Matter》 |2011年第17期|共5页
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Suzuki A.; Oku T.;
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Carbon peapods; Density functional theory; Electronic spin resonance; Nuclear magnetic resonance; Single-walled carbon nanotube;

机译：碳豌豆密度泛函理论电子自旋共振核磁共振单壁碳纳米管;

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1. Geometrical effects of (14N@C60)2, 14N@C60 and C59N endohedral fullerenes within single-walled carbon nanotube as peapods on electronic structure and magnetic properties [J] . Suzuki A., Oku T. Physica, B. Condensed Matter . 2011,第17期

机译：单壁碳纳米管中（14N @ C60）2、14N @ C60和C59N内嵌富勒烯对电子结构和磁性的几何影响
2. Electronic structures and optical properties of fullerene and organic molecule nanotube peapods [J] . Liang WZ, Sun J, Yang JL Journal of computational and theoretical nanoscience . 2006,第5期

机译：富勒烯和有机分子纳米管孔板的电子结构和光学性质
3. Studies Of Electronic Distribution In Potassium-doped Mats Of Single-walled Carbon Nanotubes, Double-walled Carbon Nanotubes, And Peapods [J] . Sharvil Desai, Jose Rivera, Romaneh Jalilian, Journal of Applied Physics . 2008,第1期

机译：单壁碳纳米管，双壁碳纳米管和豌豆脚钾掺杂垫中电子分布的研究
4. Structures and properties of the novel peapods — One dimensional C60O polymer encapsulated in single-walled carbon nanotubes [C] . Qiao Weiye, Bai Hongcun, Zhu Ying, 2011 IEEE 4th International Nanoelectronics Conference . 2011

机译：新型豌豆脚的结构和性质-包裹在单壁碳纳米管中的一维C 60 O聚合物
5. Structures and properties of new carbon allotropes: Fullerenes and single-walled carbon nanotubes. [D] . Sun, Guangyu. 2002

机译：新碳同素异形体的结构和性质：富勒烯和单壁碳纳米管。
6. Solid-state structures of peapod bearings composed of finite single-wall carbon nanotube and fullerene molecules [O] . Sota Sato, Takashi Yamasaki, Hiroyuki Isobe 2014

机译：由有限单壁碳纳米管和富勒烯分子组成的豌豆荚轴承的固态结构
7. Helical Superstructures of Fullerene Peapods and Empty Single-Walled Carbon Nanotubes Formed in Water [O] . -1

机译：在水中形成的富勒烯孔板和空单壁碳纳米管的螺旋式上限

Geometrical effects of (14N@C60)2, 14N@C60 and C59N endohedral fullerenes within single-walled carbon nanotube as peapods on electronic structure and magnetic properties

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