Research Article

Atomistic Frictional Properties of the C(100)2x1-H Surface

Table 1

The geometry, charges, and the Mayer bond order of the dimer, for the C(100)2x1-H surface, the C(100)2x1-H//C(100)2x1-H slabs interacting at a separation that is cohesive (net stabilized), and these slabs at a smaller repulsive separation.

DimerC(100)2x1-H slabC(100)2x1-H//C(100)2x1-H (cohesive)C(100)2x1-H//C(100)2x1-H (repulsive)
Bond length ( )AngleBond orderCharge (e)Bond length ( )AngleBond orderCharge (e)Bond length ( )AngleBond orderCharge (e)

C–C1.61na0.963na1.61na0.962na1.60na0.933na
C–H1.15na0.942na1.11na0.947na1.08na0.933na
H–C–Cna113.4°nanana113.4°nanana116.7°nana
H–Cup/H–Cdownnananananananana34°nana
Cnanana−0.102−0.144nana−0.144nanana−0.147
Hnanana+0.085+0.125nana+0.125nanana+0.129