Magnetization of graphane by dehydrogenation
Please cite this item using this persistent URLhttp://hdl.handle.net/11693/11766
Applied Physics Letters
- Department of Physics 
American Institute of Physics
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. Keywords
Şahin, H., Ataca, C., & Ciraci, S. (2009). Magnetization of graphane by dehydrogenation. Applied Physics Letters, 95(22), 222510.