STM of graphene: Difference between revisions
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{{Sur_sci}} | {{Sur_sci - Tutorial}} | ||
== Task == | == Task == | ||
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== Input == | == Input == | ||
=== {{TAG|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 | |||
=== {{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 | |||
0 | |||
Monkhorst-Pack | |||
9 9 1 | |||
0 0 0 | |||
== Calculation == | == 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 == | == Download == | ||
[ | [[Media:Graphene_STM.tgz| Graphene_STM.tgz]] | ||
{{Sur_sci}} | |||
[[Category:Examples]] | [[Category:Examples]] | ||
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
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