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Coalescence process of a single vacancy and the 5–7 pair defect in TBMD simulation. (a) Initial geometry and trajectory of single vacancy [solid (green) lines] during the TBMD simulation, [(b)–(g)] principal geometries in the coalescence process. [(a) and (b)] 0 K (at time ), (c) , (d) , (e) , (f) , and (g) . Dashed square in (a) corresponds to figure frames in (b)–(g). Dark (red) colors indicate atoms of dangling bond near vacancy and dark gray (blue) colors indicate atoms and their bonds constituting nonhexagonal rings in pre-existing 5–7 pairs. Alphabets in (a) also indicate principal positions of vacancy in the process of vacancy diffusion and correspond to (b)–(g). See text for numbers.
The formation of new 5–7 pair defect by exchange mechanism. (a) , the total simulation time from initial geometry [Fig. 1(a)] to (a) is , (b) , (c) , (d) , (e) , and (f) , (a) corresponds to the step of Fig. 1(f). is the elapsed time relative to the time at (a). Note that the carbon atoms in dark (red) and dark gray (green) color play an important role in the exchange mechanism. Note that numbers are different with Fig. 1. The dark (red) atom (atom 1) is identical to atom 11 in Fig. 1(g).
The coalescence of four single vacancy defects into two 5–7 pair defects and the transformation into new 5–7 pair defects. [(a) and (b)] 0 K (at time ), (b) , (c) , (d) , (e) , (f) . (g) , (h) , (i) , and (j) . Dark (red) colors and large characters in (a) and (b) indicate carbon atoms surrounding vacancy defects and the position of vacancy defects. Dark (green) colors in (c)–(j) indicate carbon dimers which will undergo SWT in the next stage. Dark gray (blue) colors indicate two 5–7 pair defects in (a) and (b) and carbon atoms and their bonds constituting nonhexagonal rings in (c)–(j).
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