Theoretical design of nano-carbon magnets

纳米碳磁体的理论设计

• 批准号: 15310086
• 负责人: KUSAKABE Koichi
• 金额: $ 5.5万
• 依托单位: Osaka University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2003
• 资助国家: 日本
• 起止时间: 2003 至 2005
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-15310086/
• 关键词: Graphite; Nano-graphite; molecular magnetism; Flat-band ferromagnetism; Nanotubes; the first-principles calculation; Hubbard model; trans-correlated method; ナノ炭素構造; 平坦バンド; フェリ磁性; トランスコリレイティッド法

1.Design of hydrogenated magnetic nanographite :Design of magnetic nanographite ribbon structure by mono-hydrogenation of one edge and by di-hydrogenation of another edge. We have designed high spin molecules by the method and confirmed the magnetic ground state by the first-principles calculations2.Design of hydrogenated magnetic nanotubes and magnetic nanohorns :Design of magnetic nanotubes and nanohorns was done by hydrogenation of edges. For finite thin nanotubes, magnetic moments are smaller than expected values by a finite size effect.3.Electronic structures of fluorine-terminated nanotubesDifferent from planer magnetic nanographite ribbons with fluorine terminated zigzag edges, finite nanotubes with fluorine-terminated edges do not show magnetic polarization.4.Prediction of magnetic graphite-diamond hybrid structuresWe have designed graphite-diamond hybrid structures and shown possible magnetically polarized nano-wires on the diamond (100) surface.5.Defect mediated magnetism at the arm-chair edges of nanographite structuresWe have shown by the first-principles calculations that introduction of specified defects at the stable arm-chair edges results in magnetic arm-chair nanographite ribbons.6.Edge states at the hydrogen-terminated zigzag edges of nanographite structuresUsing the tight-binding calculations, we have shown that observed states by STM at the hydrogen-terminated zigzag edges of nanographite structures are the graphite edge states.7.Development of design methods for the nano-carbon systems with electron correlationFor theoretical design of the magnetic nanographite structures, we have developed a new first-principles calculation method based on a density-matrix functional theory, which determines effective interacting electron models by identification of local density-density fluctuation.

1.氢化磁性纳米石墨的设计：通过一个边缘的单氢化和通过另一个边缘的二氢化来设计磁性纳米石墨带结构。2.氢化磁性纳米管和磁性纳米角的设计：磁性纳米管和磁性纳米角的设计是通过边的氢化来完成的。对于有限薄的纳米管，由于有限尺寸效应，磁矩小于预期值。3.氟封端纳米管的电子结构不同于具有氟封端锯齿形边缘的平面磁性纳米石墨带，具有氟终止边缘的有限纳米管不显示磁极化。4.磁性石墨-金刚石混合结构的预测我们设计了石墨-金刚石混合结构，金刚石混合结构，并显示了可能的磁性极化纳米线在金刚石（100）表面。5.缺陷介导的磁性在纳米石墨结构的扶手椅边缘我们已经表明，通过第一性原理计算，在稳定臂，椅形边缘导致磁性臂椅型纳米石墨带6.纳米石墨结构的氢终止的锯齿形边缘处的边缘状态使用紧束缚计算，我们已经表明，在纳米石墨结构的氢终止的锯齿形边缘处通过STM观察到的状态是石墨边缘状态。具有电子相关性的碳系统对于磁性纳米石墨结构的理论设计，我们已经开发了一种新的基于密度矩阵泛函理论的第一性原理计算方法，其通过识别局部密度-密度涨落来确定有效的相互作用电子模型。

项目成果

The Effects of Encapsulated Fullerene on Dynamical Properties of a Peapod

• DOI: 10.1143/jpsj.74.626
• 发表时间: 2005-02
• 期刊: Journal of the Physical Society of Japan
• 影响因子: 1.7
• 作者: Yuuki Ono;K. Kusakabe;N. Suzuki

A new ferromagnetic material excluding transition metals : CaAs in a distorted zinc-blende structure

一种不含过渡金属的新型铁磁材料：变形闪锌矿结构中的砷化钙

• 发表时间: 2004
• 期刊: CP772,Physics of Semiconductors : 27^<th> International conference on the physics of semiconductors Part A
• 作者: Shusuke Yamanaka;et al.;Yuuki Ono;Nobuhiro Kusuno;M.Maruyama;M.Maruyama;N.Umezawa;K.Kusakabe;M.Geshi
• 通讯作者: M.Geshi

A graphite-diamond hybrid structure as a half-metallic nano wire

作为半金属纳米线的石墨-金刚石混合结构

• 发表时间: 2004
• 期刊: CP772, Physics of Semiconductors : 27^<th> International conference on the physics of semiconductors Part B
• 作者: Shusuke Yamanaka;et al.;Yuuki Ono;Nobuhiro Kusuno;M.Maruyama;M.Maruyama;N.Umezawa;K.Kusakabe;M.Geshi;K.Kusakabe
• 通讯作者: K.Kusakabe

Theoretical study of vibrational normal modes of fullerene encapsulated nanotubes

富勒烯封装纳米管振动简正模的理论研究

• 期刊: Proceedings of 9APPC (Globe Publishing House, Viet nam) (印刷中)
• 作者: Shusuke Yamanaka;et al.;Yuuki Ono;Nobuhiro Kusuno;M.Maruyama;M.Maruyama;N.Umezawa;K.Kusakabe;M.Geshi;K.Kusakabe;K.Kusakabe;Y.Higuchi;草部 浩一;草部浩一;M.Maruyama;K.Kusakabe;M.Geshi;K.Kusakabe;K.Kusakabe;K.Kusakabe;Koichi Kusakabe;Maruyama Masanori;Yusuke Higuchi;N.Umezawa;Y.Ono
• 通讯作者: Y.Ono

Indication of flat-band magnetism in theoretically designed nanographite with modified zigzag edges

理论设计的具有改进锯齿形边缘的纳米石墨中平带磁性的指示

• 发表时间: 2004
• 期刊: Journal of Magnetism and Magnetic Materials 272-276
• 作者: Kumiko Miwa;Masayuki Serikawa;Tokitaka Oyama;Takao Kondo;T.Irifune;K.Kusakabe et al.
• 通讯作者: K.Kusakabe et al.