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.氢化磁性纳米地的设计：通过一个边缘的单 - 氢化和另一个边缘的二氢化来设计磁性纳米仪的色带结构。我们已经通过该方法设计了高自旋分子，并通过第一原理计算确认了磁接地状态。2。氢化磁性纳米管和磁性纳米霍恩的设计：磁性纳米管和纳米霍恩斯的设计是通过边缘的氢化来完成的。对于有限的纳米管，通过有限的尺寸效应，磁矩比预期的效果小。3.Planer磁性纳米仪的氟终止的纳米管​​二变结构，具有氟终止的锯齿形边缘，没有磁性的磁性偏光量， 。通过第一原理计算，在稳定的扶手椅边缘引入指定缺陷会导致磁性臂椅纳米丝带。6。在纳米片的氢终止的锯齿状曲折边缘，通过结构紧密结合的计算，我们已经显示通过STM观察到纳米仪结构的氢终止的曲折边缘是石墨边缘状态。7。具有电子相关的纳米碳系统设计方法的开发，该系统具有电子相关性，用于磁性纳米仪结构的理论设计，我们已经开发 - 基于密度 - 矩阵功能理论的原告计算方法，该方法通过识别局部密度密度波动来确定有效的相互作用电子模型。

项目成果

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.

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 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

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

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