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• W2004476197 abstract "The energetics of an Au adatom and Au${}_{N}$ clusters $(N=2text{--}6)$ 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 (E${}_{mathrm{adh}}$) for the Au adatom, shows that reducing the self-interaction error leads to smaller E${}_{mathrm{adh}}$ values. On the contrary, the energy barriers for diffusion of an Au adatom at the pristine surface significantly increase. For Au${}_{N}$ 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." @default.
• W2004476197 created "2016-06-24" @default.
• W2004476197 creator A5034027288 @default.
• W2004476197 creator A5041805700 @default.
• W2004476197 creator A5057370083 @default.
• W2004476197 creator A5057870019 @default.
• W2004476197 date "2012-04-04" @default.
• W2004476197 modified "2023-10-10" @default.
• W2004476197 title "Au<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mi>N</mml:mi></mml:msub></mml:math>clusters (<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi>N</mml:mi><mml:mo>=</mml:mo><mml:mn>1</mml:mn><mml:mtext>--</mml:mtext><mml:mn>6</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>supported on MgO(100) surfaces: Effect of exact exchange and dispersion interactions on adhesion energies" @default.
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