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SURFACE ENERGY

Twisted, infinite BC

Twisted, finite BC

Tilted, infinite BC

  • The infinite versus finite BC relate to whether or not the outer contour surface is ignored when calculating bond projections to approximate cases of missing bonds.
  • The 0.5 v. 085 relate to a threshold for ``close enough'' to decide if a bond is present in the infinite boundary case. In the tilted case only 0.5 was used.

    CONCLUSIONS:

  • In both twisted cases surface energy close to zero when rotation is zero. In infinite case surface energy close to constant because no. of bonds do not change a lot while rotating.
  • In the tilted case a much stronger angular dependence is seen.