STM of graphene

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Task

Generation of an STM image of a graphene surface.

Input

POSCAR

C: Graphite Lattice
1.0
 +2.4410462393  +0.0000000000  +0.0000000000 
 -1.2205231197  +2.1140080551  +0.0000000000 
 +0.0000000000  +0.0000000000 +10.0000000000 
  2
Cartesian
 +0.0000000000  +0.0000000000  +0.0000000000 
 +0.0000000000  +1.4093387034  +0.0000000000 

INCAR

general:
  SYSTEM = Graphite surface slap
  ENMAX  = 400
  ISMEAR =    2  ; SIGMA = 0.2
  ALGO = Fast
   
partial charge densities:
  LPARD = .TRUE.
  LSEPK = .FALSE.
  LSEPB = .FALSE.
  NBMOD = -3
  EINT = -0.1 0.1
    
#DOS:
  #ISTART = 0
  #ICHARG = 2
  #LORBIT = 11

KPOINTS

K-Points
0
Monkhorst-Pack
9 9 1
0 0 0

Calculation

• This example is carried out in complete analogy to the example STM of graphite.

• The sample output for the graphite (left) and graphene (right) STM images should look like the following:

Download

Graphene_STM.tgz

Overview > Ni 100 surface relaxation > Ni 100 surface DOS > Ni 100 surface bandstructure > Ni 111 surface relaxation > CO on Ni 111 surface > Ni 111 surface high precision > partial DOS of CO on Ni 111 surface > vibrational frequencies of CO on Ni 111 surface > STM of graphite > STM of graphene > collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation  > List of tutorials