This problem is suitable for an undergraduate level course.
Run the simulation at 0 K (follow steps of examples #1 and #2) for the cases of one chain per unit cell and two chains per unit cell. For each case:
- Is the starting SAM structure the same as the equilibrium one? (Hint: observe the orientational angles of the chains to determine the number of chains per unit cell.)
- Which structure is more stable?
- Compare the mechanical properties of both structures (Young’s modulus and toughness).