accuracy of dft calculations in the dissociation of n 2 /w(110)

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ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110) G.A. Bocan , R. Díez Muiño, M. Alducin, H.F. Busnengo, and A. Salin Donostia International Physics Center (DIPC) San Sebastián, Spain

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ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110) ‏. G.A. Bocan , R. Díez Muiño, M. Alducin, H.F. Busnengo, and A. Salin. Donostia International Physics Center (DIPC) San Sebastián, Spain. MOLECULAR DYNAMICS. MOLECULAR DYNAMICS. Direct Reflection. MOLECULAR DYNAMICS. - PowerPoint PPT Presentation

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Page 1: ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110)

ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N2/W(110)

G.A. Bocan, R. Díez Muiño, M. Alducin, H.F. Busnengo, and A. Salin

Donostia International Physics Center (DIPC) San Sebastián, Spain

Page 2: ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110)

MOLECULAR DYNAMICS

Page 3: ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110)

MOLECULAR DYNAMICS

Direct Reflection

Page 4: ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110)

MOLECULAR DYNAMICS

Direct dissociative sticking

Page 5: ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110)

MOLECULAR DYNAMICS

Dynamic Trapping

Page 6: ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110)

HOW AND WHY

System: N2 / W(110) (large crystallographic anisotropies)

Build the 6D Potential Energy Surface (PES)+

Classical molecular dynamics

DFT calculations (VASP): Grid of 5610 6D points

Interpolation: Corrugation Reducing ProcedureThe PES

XC modeled by a GGA functional Adiabatic approximation Frozen surface

DFT not exact!!

Only reflection & dissociative sticking allowed

Page 7: ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110)

DYNAMICS: PW91 vs. RPBE

Theoretical prediction(PW91 XC functional in the PES)

Alternative RPBE XC functional Better fit to experimental

chemisorption energies Better description very

near the metallic surface Better dynamics??

Theoretical prediction

(RPBE XC functional in the PES)H.E. Pfnür et al., JCP 85 7452 (1986)C.T. Rettner et al., JCP 93, 1442 (1990)M. Alducin et al., PRL 97, 056102 (2006)

Page 8: ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110)

NORMAL INCIDENCE

PW91 RPBE

Ei = 0.4 eV, 5000 trajectories

Page 9: ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110)

60o INCIDENCE

PW91 RPBE

Ei = 0.9 eV, 5000 trajectories

Page 10: ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110)

CONCLUSIONS

The differences between RPBE and PW91 results are a measure of the PES DFT calculation accuracy.

RPBE higher medium distance barriers make it more difficult for incoming trajectories to reach the precursor well, thus ensuring a better fit to experiments in normal incidence but also a poor prediction for the 60o incidence case.

Page 11: ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110)

THE END(Thank you for your attention!)

Page 12: ACCURACY OF DFT CALCULATIONS IN THE DISSOCIATION OF N 2 /W(110)

BACK TO THE PES

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