CO/Cu(111)

In this example we describe how to obtain STM images of a CO molecule adsorbed on a Cu(111) surface consisting of 3x3 Cu atoms with lattice constant 3.646 Å (interatomic distance 2.57 Å), using 5x5 k points along the surface plane. The vertical distance between the oxygen atom and the tip-apex copper atom is 7.4 Å (see /Examples/COatCu111-Cutip-3x3surf/).

#TranSiesta:
XC.functional   GGA
XC.authors      PBE
MeshCutoff      200. Ry
PAO.EnergyShift 0.001 Ry
PAO.BasisSize   SZP   #C and O DZP

#STM command:
STM -F 64 -L 87 -n 1 -x 5 -y 5 STM5x5

STM image

Geometry

Relaxed geometry of the STM device region:

k averaged STM image

The k averaged STM image and its cross-section conductance:

Images of individual k points

STM images of individual k points along the surface plane:

Convergence in k space

Cross-section profiles using different number of k points in the surface plane: