STM of graphene: Difference between revisions

Latest revision as of 14:18, 14 November 2019

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

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

@@ Line 1: / Line 1: @@
-Description: generate and STM image of a graphene surface
+{{Sur_sci - Tutorial}}
-----
+== Task ==
+Generation of an STM image of a graphene surface.
+== Input ==
+=== {{TAG|POSCAR}} ===
+ C: Graphite Lattice
+.0
+  +2.4410462393  +0.0000000000  +0.0000000000
+  -1.2205231197  +2.1140080551  +0.0000000000
+  +0.0000000000  +0.0000000000 +10.0000000000
+ Cartesian
+  +0.0000000000  +0.0000000000  +0.0000000000
+  +0.0000000000  +1.4093387034  +0.0000000000
+=== {{TAG|INCAR}} ===
+ general:
+   {{TAGBL|SYSTEM}} = Graphite surface slap
+   {{TAGBL|ENMAX}}  = 400
+   {{TAGBL|ISMEAR}} =    2  ; SIGMA = 0.2
+   {{TAGBL|ALGO}} = Fast
+ partial charge densities:
+   {{TAGBL|LPARD}} = .TRUE.
+   {{TAGBL|LSEPK}} = .FALSE.
+   {{TAGBL|LSEPB}} = .FALSE.
+   {{TAGBL|NBMOD}} = -3
+   {{TAGBL|EINT}} = -0.1 0.1
+ #DOS:
+   #{{TAGBL|ISTART}} = 0
+   #{{TAGBL|ICHARG}} = 2
+   #{{TAGBL|LORBIT}} = 11
+=== {{TAG|KPOINTS}} ===
+ K-Points
+ Monkhorst-Pack
+9 1
+0 0
+== Calculation ==
+*This example is carried out in complete analogy to the example {{TAG|STM of graphite}}.
+*The sample output for the graphite (left) and graphene (right) STM images should look like the following:
+[[File:Fig graphene STM 1.png|800px]]
 == Download ==
-[http://www.vasp.at/vasp-workshop/examples/Graphene_STM.tgz Graphene_STM.tgz]
+[[Media:Graphene_STM.tgz| Graphene_STM.tgz]]
-----
+{{Sur_sci}}
-[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 [[Category:Examples]]