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Sustained ferromagnetism induced by H-vacancies in graphane

机译:石墨烯中氢空位引起的持续铁磁性

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The electronic and magnetic properties of graphane flakes with H-vacancies were investigated using quantum-chemistry methods. The hybridization of the edges is found to be absolutely crucial in defining the size of the HOMO-LUMO gap, which is increased from 3.04 to 7.51 eV when the hybridization is changed from the sp~2 to the sp~3 type. The H-vacancy defects also influence the size of the gap, which depends on the number of defects and their distribution between the two sides of the graphane plane. Further, the H-vacancy defects induced on one side of the graphane plane and placed on the neighboring carbon atoms are found to be the source of ferromagnetism which is distinguished by the high stability of the state with a large spin number in comparison to that of the singlet state and is expected to persist even at room temperatures. However, the ferromagnetic ordering of the spins is found to be limited by the concentration of H-vacancy defects and ordering would be preserved if number of defects does not exceed eight.
机译:使用量子化学方法研究了具有H-空位的石墨烯薄片的电子和磁性。发现边缘的杂交对于定义HOMO-LUMO间隙的大小是绝对关键的,当杂交从sp〜2类型改变为sp〜3类型时,间隙从3.04增加到7.51eV。 H空位缺陷也会影响间隙的大小,这取决于缺陷的数量及其在石墨烷平面两侧之间的分布。此外,发现在石墨烷平面的一侧上感应并放置在相邻碳原子上的H空位缺陷是铁磁性的来源,其特征是与具有较大自旋数的状态相比,具有高自旋数的状态具有很高的稳定性。单重态,并且即使在室温下也有望持久。然而,发现自旋的铁磁排序受H-空位缺陷浓度的限制,并且如果缺陷数目不超过八个,则将保留排序。

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