Six Hydrogens in Diamond
distance moved by the hydrogens is relativly big, 0.7-2.25A, although seemed at first, the hydrogens are far from each other -- distances between the hydrogens themselves are higher than 1.2A which may suggest no formation of H2s execpt of hydrogens 1 and 3 (
) whose ~0.65A apart(in figure 3 the bond is described by the red line connecting between the two).
list of distances and averaged positions is in calculations.data
Note: This simulation was conducted at 500oK
phjoan23:6hc
phjoan5:runs/.../6hc/
At higher temperatures
As can be seen graphically, as well when looking at the absolute averaged positions in 6h_750K.data, the locations of the hydrogens are the same, hydrogens 1 and 3 still are close forming H2, the rest are closer but still far enough that there aren't additional formation of hydrogen gas.
phshahaf:6hc/hi_temp/
phjoan5:runs/../6hc/750K/
Simulation was run at a slight lower temperature, 700K, this simulation ran smoother, longer (~7500 iterations against 450 iterations), reaching a better stable state, while giving pretty much the same results for all hydrogen atoms, 6h_700K.data
full comparecment can be easily seen with this movie it shows all of the hydrogen sites, note that the blue atoms are the hydrogen atoms while the colored yellow,green and red are the H2 atoms. One can easily see now that the hydrogens occupy the same site for the three temperature in question, 500oK (green atoms in movie), 700oK (red atoms) and 750oK (yellow atoms).
phjoan22:6hc/
phjoan5:runs/../6hc/700K/