TY - JOUR
T1 - Differences in the metallic film growth mode between perfect and defective MgO surfaces
AU - Zhukovskii, Yuri F.
AU - Fuks, David
AU - Kotomin, Eugene A.
AU - Ellis, Donald E.
N1 - Funding Information:
This study was partly supported by the MRSEC program of the National Science Foundation (DMR-0520513) at the Materials Research Center of Northwestern University, Evanston, USA.
PY - 2007/2
Y1 - 2007/2
N2 - We have studied theoretically the differences in metallic film growth modes between perfect and defective oxide substrates by combining ab initio hybrid B3LYP periodic calculations on the corresponding 2D slab models of Me/MgO(0 0 1) interfaces (Me = Ag, Cu) with thermodynamic theory of solid solutions. We observed a strong change of the bonding between the metal adatoms and substrate in the vicinity of the surface Fs centers (neutral O vacancies), which affects the thermodynamic conditions and the morphology of the growing metallic layer. For a perfect magnesia surface, we confirm the experimentally observed sub-monolayer growth of metallic islands (Ag possesses a higher trend toward such adatom aggregation than Cu). The surface Fs centers weaken the trend toward metal atom aggregation and above some critical concentration lead to formation of disordered 2D metallic films; i.e. the island formation mode is replaced by the layer-by-layer growth mode.
AB - We have studied theoretically the differences in metallic film growth modes between perfect and defective oxide substrates by combining ab initio hybrid B3LYP periodic calculations on the corresponding 2D slab models of Me/MgO(0 0 1) interfaces (Me = Ag, Cu) with thermodynamic theory of solid solutions. We observed a strong change of the bonding between the metal adatoms and substrate in the vicinity of the surface Fs centers (neutral O vacancies), which affects the thermodynamic conditions and the morphology of the growing metallic layer. For a perfect magnesia surface, we confirm the experimentally observed sub-monolayer growth of metallic islands (Ag possesses a higher trend toward such adatom aggregation than Cu). The surface Fs centers weaken the trend toward metal atom aggregation and above some critical concentration lead to formation of disordered 2D metallic films; i.e. the island formation mode is replaced by the layer-by-layer growth mode.
KW - Ab initio calculations
KW - Ag and Cu adatom aggregation
KW - MgO(0 0 1) substrate
KW - Statistical thermodynamics approach
KW - Surface F centers
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U2 - 10.1016/j.nimb.2006.11.025
DO - 10.1016/j.nimb.2006.11.025
M3 - Article
AN - SCOPUS:33846921244
VL - 255
SP - 219
EP - 222
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
SN - 0168-583X
IS - 1 SPEC. ISS.
ER -