Magnetization of graphane by dehydrogenation

Abstract

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 ππ-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.