Magnetization of graphane by dehydrogenation
Magnetization of graphane by dehydrogenation
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DOI：
10.1063/1.3268792
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发表时间：
2009-11-30
影响因子：
4
通讯作者：
Ciraci, S.
中科院分区：
文献类型：
--
作者：
Sahin, H.;Ataca, C.;Ciraci, S.
使用第一性原理计算，我们表明，每个氢空位在石墨烷表面产生的结果在当地的不成对的自旋。然而，对于氢空位的域，情况是复杂的，并且取决于域的大小和几何形状，以及域是单面的还是双面的。在单侧畴中，另一侧的氢原子通过形成π键而重新定位以使相邻碳原子的自旋配对。由于不同范围内交换耦合的不同特点以及未成对自旋与氢原子束缚几何的相互作用，空位畴可以获得相当大的净磁矩。
Using first principles calculations, we show that each hydrogen vacancy created at graphane surface results in a local unpaired spin. For domains of hydrogen vacancies the situation is, however, complex and depends on the size and geometry of domains, as well as whether the domains are single or double sided. In single-sided domains, hydrogen atoms at the other side are relocated to pair the spins of adjacent carbon atoms by forming pi-bonds. Owing to the different characters of exchange coupling in different ranges and interplay between unpaired spin and the binding geometry of hydrogen, vacancy domains can attain sizable net magnetic moments.