Theoretical design of nano-carbon magnets

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.氟端纳米管的电子结构与氟端锯齿形边缘的平面磁性纳米石墨带不同，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。

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.