CO on Ni 111 surface

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Task

Adsorbtion of a CO molecule at the top site of a Ni (111) surface.

Input

POSCAR

Ni - (111) + CO on-top
  3.53
   .70710678  .0000000  .000000
 -0.35355339 0.6123724  .000000
   .000000    .000000  5.1961524
    5 1 1
selective dynamics
direct
   .00000000   .00000000   .00000000  F  F  F
   .33333333   .66666667   .11111111  F  F  F
   .66666667   .33333333   .22222222  F  F  F
   .00000000   .00000000   .33333333  T  T  T
   .33333333   .66666667   .44444444  T  T  T
   .33333333   .66666667   .54029062  T  T  T
   .33333333   .66666667   .60298866  T  T  T

• CO molecule put above surface atom "on-top".
• $z_{\mathrm{C}}=(.540-.444)\cdot 5.196 \cdot 3.53 \approx 1.76$ $\AA$.
• $d_{\mathrm{CO}}=(.603-.540)\cdot 5.196 \cdot 3.53 \approx 1.16$ $\AA$.

INCAR

  ISTART = 0
  ICHARG = 2
     
general:
  SYSTEM = CO adsorption on Ni(111)
  ENMAX  = 400
  ISMEAR =    2  ; SIGMA = 0.2
  ALGO= Fast
  EDIFF = 1E-6
    
dynamic:
  NSW=100
  POTIM = 0.2
  IBRION = 1

KPOINTS

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

Calculation

• Two additional atom types (C and O) in the calculations: append C and O potentials to the POTCAR file.

Download

COonNi111_rel.tgz

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