English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse
  1. View item / 
  2. Item Summary

Item

ITEM ACTIONSEXPORT
Add to Basket
  Local TagsRelease HistoryDetailsSummary

Released
Journal Article

AuN clusters (N=1-6) supported on MgO(100) surfaces: Effect of exact exchange and dispersion interactions on adhesion energies

MPS-Authors
/persons/resource/persons242638

Paz-Borbón,  Lauro Oliver
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons21797

Levchenko,  Sergey V.
Theory, Fritz Haber Institute, Max Planck Society;

External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)

e155409.pdf
(Publisher version), 1022KB

Supplementary Material (public)
There is no public supplementary material available
Citation

Paz-Borbón, L. O., Barcaro, G., Fortunelli, A., & Levchenko, S. V. (2012). AuN clusters (N=1-6) supported on MgO(100) surfaces: Effect of exact exchange and dispersion interactions on adhesion energies. Physical Review B, 85: 155409. doi:10.1103/PhysRevB.85.155409.


Cite as: https://hdl.handle.net/11858/00-001M-0000-000E-AFB0-4
Abstract
The energetics of an Au adatom and AuN clusters (N = 2–6) supported on pristine and reduced
MgO(100) surfaces is analyzed using an all-electron full-potential density functional theory approach. A
hierarchy of exchange-correlation functional approximations is employed, ranging from the generalized
gradient approximation [Perdew-Burke-Ernzerhof (PBE), revised PBE (RPBE)] to hybrid functionals [PBE0,
Heyd-Scuseria-Ernzerhof (HSE06)] to exact exchange plus correlation in the random phase approximation
(EX-cRPA/cRPA+). The analysis of different terms in the electronic Hamiltonian, contributing to calculated
adhesion energies (Eadh) for the Au adatom, shows that reducing the self-interaction error leads to smaller
Eadh values. On the contrary, the energy barriers for diffusion of an Au adatom at the pristine surface
significantly increase. For AuN clusters (N >1), dispersion effects, not accounted for by the generalized gradient
approximation or hybrid functionals, start to make an increasingly important contribution to the adhesion energy.