Transition metal substitution for H in graphane: a high-throughput study.

This systematic study of transition metal (TM) substitution for H on graphane TM H C, (TM  =  Sc, Ti, V, Cr, Mn) combines ab initio calculations and cluster expansion to explore a huge variety of structures in more than 20 supercells over the full concentration range from x  =  0 to 1. We find energetically favorable structures at each concentration in supercells not studied before. At low x the lowest-energy structures contain lines and bands of TM atoms.