Journal of Physical Chemistry, Vol.100, No.26, 11050-11053, 1996
Symmetry-Broken HF Solutions for Graphite Surfaces
Closed-shell Hartree-Fock calculations on 2D-graphite monolayer, double layer, and triple layer have been performed using the CRYSTAL92 program package. Additional a posteriori density functional correlation corrections were performed on the monolayer. In all cases the symmetry imposed was a trigonal subgroup of the structural symmetry. Starting with different atomic populations resulted in either symmetrical or symmetry-broken electronic final states. The latter can be understood as results of the different stacking possibilities of the CDW and classical solution of the 2D graphite monolayer. The results can consistently explain the trigonal STM pattern, not only of the surface of 3D graphite but also of graphite monolayers on Pt(111), as well as the hexagonal patterns obtained with STM at large bias and with AFM.