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Each single hydrogen vacancy created at the surface of graphane gives rise toa local unpaired spin. For domains of hydrogen vacancies the situation is,however complex and depends on the size and geometry of domains, as well aswhether the domains are single- or double-sided. In single-sided domains,hydrogen atoms at the other side are relocated to pair the spins of adjacentcarbon atoms by forming pi-bonds. Owing to the different characters of exchangecoupling in different ranges and interplay between unpaired spin and thebinding geometry of hydrogen, vacancy domains can attain sizable net magneticmoments. Our results based on the first-principles calculations suggest thatthe size and ordering of magnetic moments of hydrogen vacancy domains with thinwalls can be used for future data storage and spintronics applications.

Magnetization of Graphane by Dehydrogenation