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

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

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

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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: http://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.