Structural characterization
Relative energies for different angles of porphyrin molecule rotation
atop AGNR are presented in Table 1. The O2 coordination was determined
as energetically favourable (Figure 1) with very low (0.15 – 0.33
kcal/mol) relative energies of O1, O3 and O4 coordinations. Comparison
of the relative energies in temperature units (75-166K) to the
temperature factor (Table 1) demonstrate that finite temperature
fluctuations can initiate the rotation of porphyrin on AGNR.
Table 1. Relative energies for different angles of porphyrin rotation
atop of AGNR-11 in respect to O2 configuration (ΔE=0 kcal/mol).