Differences in the metallic film growth mode between perfect and defective MgO surfaces

Yuri F. Zhukovskii; David Fuks; Eugene A. Kotomin; Donald E. Ellis

doi:10.1016/j.nimb.2006.11.025

Differences in the metallic film growth mode between perfect and defective MgO surfaces

Yuri F. Zhukovskii^*, David Fuks, Eugene A. Kotomin, Donald E. Ellis

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

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 F_s 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 F_s 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.

Original language	English (US)
Pages (from-to)	219-222
Number of pages	4
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	255
Issue number	1 SPEC. ISS.
DOIs	https://doi.org/10.1016/j.nimb.2006.11.025
State	Published - Feb 2007

Funding

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.

Keywords

Ab initio calculations
Ag and Cu adatom aggregation
MgO(0 0 1) substrate
Statistical thermodynamics approach
Surface F centers

ASJC Scopus subject areas

Nuclear and High Energy Physics
Instrumentation

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10.1016/j.nimb.2006.11.025

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title = "Differences in the metallic film growth mode between perfect and defective MgO surfaces",

abstract = "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.",

keywords = "Ab initio calculations, Ag and Cu adatom aggregation, MgO(0 0 1) substrate, Statistical thermodynamics approach, Surface F centers",

author = "Zhukovskii, \{Yuri F.\} and David Fuks and Kotomin, \{Eugene A.\} and Ellis, \{Donald E.\}",

note = "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.",

year = "2007",

month = feb,

doi = "10.1016/j.nimb.2006.11.025",

language = "English (US)",

volume = "255",

pages = "219--222",

journal = "Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms",

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Differences in the metallic film growth mode between perfect and defective MgO surfaces. / Zhukovskii, Yuri F.; Fuks, David; Kotomin, Eugene A. et al.
In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Vol. 255, No. 1 SPEC. ISS., 02.2007, p. 219-222.

Research output: Contribution to journal › Article › peer-review

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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IS - 1 SPEC. ISS.

ER -

Differences in the metallic film growth mode between perfect and defective MgO surfaces

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