石墨烷脱氢磁化研究
Magnetization of Graphane by Dehydrogenation
摘要：
在石墨烷表面产生的每一个氢空位都会产生一个局部的不成对自旋。对于氢空位的域，情况是复杂的，但取决于域的大小和几何形状，以及域是单面还是双面。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。基于第一性原理计算的结果表明，薄壁氢空位畴的磁矩大小和有序性可用于未来的数据存储和自旋电子学应用。
英文摘要：
Each single hydrogen vacancy created at the surface of graphane gives rise to 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. Our results based on the first-principles calculations suggest that the size and ordering of magnetic moments of hydrogen vacancy domains with thin walls can be used for future data storage and spintronics applications.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
