Skip to main content
. 2017 Sep 4;7:10357. doi: 10.1038/s41598-017-10331-z

Table 1.

Predicted surface reconstructions. Number of ruthenium and oxygen atoms (N Ru, N O), number of multiplications of the unit cell (N cell), total energy per cell from DFT calculations (E total), ΔN and ΔE values.

Structure N Ru N O N cell E total, eV ΔN ΔE, eV
RuO4–(2 × 1) 17 36 2 −383.24 1 −3.77
Ru4O9–(1 × 1) “cusp” 8 17 1 −180.39 1 −3.59
Ru8O17–(1 × 2) 16 33 2 −355.17 0.5 −0.78
RuO2–(1 × 1) 8 16 1 −174.73 0 2.07