Full text loading...
Side view of optimized structures of (a) and (b) .
Calculated Helmholtz free energy of polymeric chain phase (black solid line) and phase (molecular phase, red dashed line) as functions of temperature from 0 to 5000 K. Although the free energy decreases as temperature increases, the difference between the two phases remains about 0.9 eV per . Inset: showing the free energy difference of the two phases.
Reaction barrier calculated for four molecules confined inside a CNT(5,5). The lower energy state (final state) is the gas phase of four molecules; the higher energy state (initial state, shifted to zero energy) is the polynitrogen phase. The total reaction barrier, going from the gas phase to the polynitrogen phase is 1.07 eV per .
Reaction path for polynitrogen dissociation into molecules. The left panel is the polynitrogen phase (initial state), the middle panel is the transition state, and the right panel is the molecules phase (final state).
Article metrics loading...