Non-contact atomic force microscopy study of hydroxyl groups on the spinel MgAl2O4(100) surface

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Non-contact atomic force microscopy study of hydroxyl groups on the spinel MgAl2O4(100) surface. / Federici Canova, F.; Foster, A.S.; Rasmussen, M.K.; Meinander, K.; Besenbacher, F.; Lauritsen, Jeppe Vang.

In: Nanotechnology, Vol. 23, No. 32, 17.08.2012.

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Federici Canova, F. ; Foster, A.S. ; Rasmussen, M.K. ; Meinander, K. ; Besenbacher, F. ; Lauritsen, Jeppe Vang. / Non-contact atomic force microscopy study of hydroxyl groups on the spinel MgAl2O4(100) surface. In: Nanotechnology. 2012 ; Vol. 23, No. 32.

Bibtex

@article{1ae47bd78def4f87bd7aad7d27b3a048,
title = "Non-contact atomic force microscopy study of hydroxyl groups on the spinel MgAl2O4(100) surface",
abstract = "Atom-resolved non-contact atomic force microscopy (NC-AFM) studies of the magnesium aluminate (MgAl O ) surface have revealed that, contrary to expectations, the (100) surface is terminated by an aluminum and oxygen layer. Theoretical studies have suggested that hydrogen plays a strong role in stabilizing this surface through the formation of surface hydroxyl groups, but the previous studies did not discuss in depth the possible H configurations, the diffusion behaviour of hydrogen atoms and how the signature of adsorbed H is reflected in atom-resolved NC-AFM images. In this work, we combine first principles calculations with simulated and experimental NC-AFM images to investigate the role of hydrogen on the MgAl O (100) surface. By means of surface energy calculations based on density functional theory, we show that the presence of hydrogen adsorbed on the surface as hydroxyl groups is strongly predicted by surface stability considerations at all relevant partial pressures of H and O . We then address the question of how such adsorbed hydrogen atoms are reflected in simulated NC-AFM images for the most stable surface hydroxyl groups, and compare with experimental atom-resolved NC-AFM data. In the appendices we provide details of the methods used to simulate NC-AFM using first principles methods and a virtual AFM.",
author = "{Federici Canova}, F. and A.S. Foster and M.K. Rasmussen and K. Meinander and F. Besenbacher and Lauritsen, {Jeppe Vang}",
note = "Copyright 2012 Elsevier B.V., All rights reserved.",
year = "2012",
month = "8",
day = "17",
doi = "10.1088/0957-4484/23/32/325703",
language = "English",
volume = "23",
journal = "Nanotechnology",
issn = "0957-4484",
publisher = "Institute of Physics Publishing Ltd.",
number = "32",

}

RIS

TY - JOUR

T1 - Non-contact atomic force microscopy study of hydroxyl groups on the spinel MgAl2O4(100) surface

AU - Federici Canova, F.

AU - Foster, A.S.

AU - Rasmussen, M.K.

AU - Meinander, K.

AU - Besenbacher, F.

AU - Lauritsen, Jeppe Vang

N1 - Copyright 2012 Elsevier B.V., All rights reserved.

PY - 2012/8/17

Y1 - 2012/8/17

N2 - Atom-resolved non-contact atomic force microscopy (NC-AFM) studies of the magnesium aluminate (MgAl O ) surface have revealed that, contrary to expectations, the (100) surface is terminated by an aluminum and oxygen layer. Theoretical studies have suggested that hydrogen plays a strong role in stabilizing this surface through the formation of surface hydroxyl groups, but the previous studies did not discuss in depth the possible H configurations, the diffusion behaviour of hydrogen atoms and how the signature of adsorbed H is reflected in atom-resolved NC-AFM images. In this work, we combine first principles calculations with simulated and experimental NC-AFM images to investigate the role of hydrogen on the MgAl O (100) surface. By means of surface energy calculations based on density functional theory, we show that the presence of hydrogen adsorbed on the surface as hydroxyl groups is strongly predicted by surface stability considerations at all relevant partial pressures of H and O . We then address the question of how such adsorbed hydrogen atoms are reflected in simulated NC-AFM images for the most stable surface hydroxyl groups, and compare with experimental atom-resolved NC-AFM data. In the appendices we provide details of the methods used to simulate NC-AFM using first principles methods and a virtual AFM.

AB - Atom-resolved non-contact atomic force microscopy (NC-AFM) studies of the magnesium aluminate (MgAl O ) surface have revealed that, contrary to expectations, the (100) surface is terminated by an aluminum and oxygen layer. Theoretical studies have suggested that hydrogen plays a strong role in stabilizing this surface through the formation of surface hydroxyl groups, but the previous studies did not discuss in depth the possible H configurations, the diffusion behaviour of hydrogen atoms and how the signature of adsorbed H is reflected in atom-resolved NC-AFM images. In this work, we combine first principles calculations with simulated and experimental NC-AFM images to investigate the role of hydrogen on the MgAl O (100) surface. By means of surface energy calculations based on density functional theory, we show that the presence of hydrogen adsorbed on the surface as hydroxyl groups is strongly predicted by surface stability considerations at all relevant partial pressures of H and O . We then address the question of how such adsorbed hydrogen atoms are reflected in simulated NC-AFM images for the most stable surface hydroxyl groups, and compare with experimental atom-resolved NC-AFM data. In the appendices we provide details of the methods used to simulate NC-AFM using first principles methods and a virtual AFM.

UR - http://www.scopus.com/inward/record.url?scp=84864398802&partnerID=8YFLogxK

U2 - 10.1088/0957-4484/23/32/325703

DO - 10.1088/0957-4484/23/32/325703

M3 - Journal article

C2 - 22827936

AN - SCOPUS:84864398802

VL - 23

JO - Nanotechnology

JF - Nanotechnology

SN - 0957-4484

IS - 32

ER -