Theoretical design of nano-carbon magnets

1.氢化磁性纳米材料的设计：通过一条边单氢化和另一条边双氢化的方法设计出磁性纳米颗粒带状结构。利用该方法设计了高自旋分子，并通过第一性原理计算确定了磁性基态。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对边缘进行氢化来完成的。对于有限的薄纳米管，由于有限的尺寸效应，磁矩小于预期值。3.端氟纳米管的电子结构不同于具有氟端接之字形边缘的平面磁性纳米晶带，具有氟端的有限纳米管不显示磁极化。4.磁性石墨-钻石杂化结构的预测我们设计了石墨-钻石杂化结构，并在钻石(100)表面显示了可能的磁极化纳米线。5.在纳米石墨结构的扶手椅边缘处存在缺陷介电。我们已经通过第一性原理计算表明，在稳定的扶手椅边缘引入特定的缺陷会导致磁性扶手椅纳米石墨带。6.纳米石墨结构氢端锯齿形边缘的边缘状态使用紧束缚计算，7.具有电子关联的纳米碳系统设计方法的发展对于磁性纳米碳结构的理论设计，我们发展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，该方法通过对局域密度-密度涨落的识别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.