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

Figure 1

(a) Surface dimer geometry of the fully relaxed C(100)2x1-H; (b) spacing and geometry of the cohesive state between C(100)2x1-H surfaces at 4.32 Å dimer carbon-to-opposite surface dimer carbon spacing; (c) geometry of slab-to-slab repulsive state at a 3.24 Å dimer-to-dimer spacing; (d) DOS of the dimer and first carbon atom layer shown in part (a), solid line is total DOS, dashed line the s-states partial DOS and the dotted line the p-states partial DOS, VBM = 0 eV; (e) similar DOS of the cohesive state shown in part (b); (f) similar DOS of (c) the repulsive interaction between surfaces. Gray spheres represent carbon atoms and white are hydrogen atoms, in all figures.