COST Action D41 Inorganic oxides: surfaces and interfaces Publications 2009
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COST Action D41
Inorganic oxides: surfaces and interfaces
Publications 2009
Working group 1 – List of publications
Joint Publications of with other COST partners
1) F. Napoli, M. Chiesa, S. Livraghi, E. Giamello, S. Agnoli, G. Granozzi, C. Di Valentin, G.
Pacchioni, “The Nitrogen Photoactive Center in N-doped TiO2 Formed via Interaction of N Atoms
with the Solid “ Chem Phys. Lett. 477 (2009) 135–138
2) F. Allegretti, G. Parteder, L. Gragnaniello, S. Surnev, F.P. Netzer, A. Barolo, S. Agnoli, G.
Granozzi, C. Franchini, R. Podloucky, “Strained c(4×2) CoO(100)-like monolayer on Pd(100):
experiment and theory”, Surf. Sci. in press.
3) E. D. L. Rienks, N. Nilius, H.-J. Freund, L. Giordano, G. Pacchioni, J. Goniakowski, Zero-
bias conductance anomaly if the FeO-bound Au atom triggered by CO adsorption, Phys. Rev. B 79
(2009) 075427.
4) U. Martinez, J.-F. Jerratsch, N. Nilius, L. Giordano, G. Pacchioni, H.-J. Freund, “Modifying
the adsorption properties of silica thin films via work function control” Phys. Rev. Lett. 103, 056801
(2009)
5) J.-F. Jerratsch, N. Nilius, H.-J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Lithium
incorporation into a silica-Mo(112) thin film”, Physical Review B, 2009 in press.
6) X. Lin, N. Nilius, H.-J. Freund, M. Walter, P. Frondelius, K. Honkala, H. Häkkinen, Phys. Rev.
Lett. 102, 206801 (2009) Quantum well states in two-dimensional gold clusters on MgO thin films
7) J. Goniakowki, C. Noguera, L. Giordano, G. Pacchioni, “Adsorption of metal atoms on
FeO(111) and MgO(111) monolayers: effects of charge state of adsorbate on rumpling of
supported oxide film”, Physical Review B, 80, 125403-1/7 (2009).
8) U. Martinez, G. Pacchioni, F. Illas “Enhanced magnetic moments of Fe clusters supported on
MgO/Fe(001) ultrathin film”, J. Chem. Phys. 130 (2009) 184711 (1-5).
COST Related Publications of WG1 Member without other COST partners
1) B.G. Daniels, O. Bikondoa, G. Thornton, A surface X-ray diffraction study of TiO2(110)(3 x 1)-
S, Surf. Sci., 603 2015-2020 (2009).
2) D.S. Humphrey, G. Cabailh, C.L. Pang, C.A. Muryn, S.A. Cavill, H. Marchetto, A. Potenza,
S.S. Dhesi, G. Thornton, Self-Assembled Metallic Nanowires on a Dielectric Support: Pd on Rutile
TiO2(110), Nano Lett., 9 155-159 (2009).
3) C.L. Pang, G. Thornton, Manipulation of oxide surfaces, Surf. Sci. 603 (2009) 3255.
4) N.J. Castellani, M.M. Branda, K.M. Neyman, F. Illas. “Density functional theory study of the
adsorption of Au atom on cerium oxide: Effect of low-coordinated surface sites”, J. Phys. Chem. C
113 (2009) 4948-4954.
5) M.A. Zwijnenburg, A.A. Sokol, C. Sousa, S.T. Bromley, “The effect of local environment on
photoluminescence: A time-dependent density functional theory study of silanone groups on the
surface of silica nanostructures”, J. Chem. Phys. 131 (2009) 034705 (1-7).
6) E. Flikkema, S.T. Bromley, “Defective to fully coordinated crossover in complex directionally
bonded nanoclusters”, Phys. Rev. B 80 (2009) 035402 (1-5)
7) A. Migani, K.M. Neyman, F. Illas, S.T. Bromley. Exploring Ce3+/Ce4+ cation ordering in
reduced ceria nanoparticles using interionic-potential and density-functional calculations”, J. Chem.
Phys. 131 (2009) 064701 (1-7).
18) S.T. Bromley, I. de P.R. Moreira, K.M. Neyman, F. Illas, “Approaching nanoscale oxides:
Models and theoretical methods”, Chem. Soc. Rev. 38 (2009) 2657-2670.
9) F. Viñes, C. Loschen, F. Illas, K.M. Neyman, “Edge sites as a gate for subsurface carbon in
palladium nanoparticles”, J. Catal. 266 (2009) 59-63.
10) M.M. Branda, N.J. Castellani, R. Grau-Crespo, N. de Leeuw, N. Cruz-Hernandez, J.F. Sanz,
K.M. Neyman, F. Illas, “On the difficulties of present theoretical models to predict the oxidation
state of atomic Au adsorbed on regular sites of CeO2(111)”, J. Chem. Phys. 131 (2009) 094702.
11) A. Riss, O. Diwald, “Particle-morphologies and features of solid substance” ChiuZ, 43 (2009)
84-92.
12) A. Riss, M.J. Elser, J. Bernardi, O. Diwald, Stability and Photoelectronic Properties of
Layered Titanate Nanostructures, J. Am. Chem. Soc. 131 (2009) 6198-6206.
13) N. Siedl, M.J. Elser, E. Halwax, J. Bernardi, O. Diwald, “When Fewer Photons Do More: A
Comparative O2 Photoadsorption Study on Vapor-Deposited TiO2 and ZrO2 Nanocrystal
Ensembles, J. Phys. Chem. C 113 (2009) 9175-9181.
14) N.Siedl, M.J. Elser, J. Bernardi, O. Diwald, “ Functional Interfaces in Pure and Blended Oxide
Nanoparticle Networks: Recombination versus Separation of Photogenerated Charges” J. Phys.
Chem. C 113 (2009) 15792-15795.
15) J. Goniakowski, C. Noguera, “Polarization and rumpling in oxide monolayers deposited on
metallic substrate”, Phys. Rev. B 79 155433 (2009).
16) G. Barcaro, A. Fortunelli, G. Granozzi, F. Sedona, “Cooperative phase transformation in self-
assembled metal-on-oxide arrays” J. Physical Chemistry C, (2009), 113, 1143.
17) G. A. Rizzi, F. Sedona, L. Artiglia, S. Agnoli, G. Barcaro, A. Fortunelli, E. Cavaliere, L.
Gavioli, G. Granozzi, “ Au nanoparticles on a templating TiOx/Pt(111) ultrathin polar film: a
photoemission and photoelectron diffraction study, Phys. Chem. Chem. Phys., 2009, 11, 2177–
2185.
18) G. Barcaro, S. Agnoli, F. Sedona, G. A. Rizzi, A. Fortunelli, G. Granozzi, Structure of
Reduced Ultrathin TiOx Polar Films on Pt(111), J. Phys. Chem. C, 2009, 113, 5721–5729.
19) A. Mattevi, G. Eda, S.Agnoli, S. Miller, K.A. Mkhoyan, O. Celik, D. Mastrogiovanni, G.
Granozzi, E. Garfunkel, M. Chhowalla, “Evolution of electrical, chemical and structural properties
of transparent and conductiong chemically derived grapheme thin films” Adv. Funct. Mater. 2009,
19, 1–7.
20) S. Agnoli, T. O. Menteş, M. A. Niño, A. Locatelli, G. Granozzi, “A LEEM/µ-LEED investigation
of phase transformations in TiOx/Pt(111) ultrathin films” Phys. Chem. Chem. Phys., 2009, 11,
3727.
21) Q.-H. Wu, A. Fortunelli and G. Granozzi, “Preparation, characterization and structure of Ti
and Al ultrathin oxide films on metals”, Int. Reviews in Physical Chemistry, 28 (2009) 517 – 576.
22) E. Della Gaspera, D. Buso, M. Guglielmi, A. Martucci, V. Bello, G. Mattei, M. L. Post, C.
Cantalini, S. Agnoli, G. Granozzi, A. Z. Sadek, W. Wlodarski, “Porous sol-gel silica film doped with
NiO and Au nanocrystals as platform for different kind of gas sensor transducers”, SENSORS AND
ACTUATORS B-CHEMICAL, DOI: 10.1016/j.snb.2009.09.060 in press.
23) E. Cavaliere,I. Kholmanov, L. Gavioli, F. Sedona, S. Agnoli, G. Granozzi, G. Barcaro and A.
Fortunelli, “Directed assembly of Au and Fe Nanoparticles on a TiOx/Pt(111) Ultrathin Template:
the role of oxygen affinity” Phys. Chem. Chem. Phys., 2009, 11, 11305–11309.
24) P. Finetti,F. Sedona, G. A. Rizzi, U. Mick, K. Schierbaum and G. Granozzi, “Cation Site
Environment in Ultrathin TiOx Films Grown on Pt(111) Probed by X-ray Absorption at
Spectroscopy at the Ti 2p Edge” Surf. Sci. in press.
25) T. Lukasczyk, M. Schirmer, H.-P. Steinrück, H. Marbach, „Generation of clean iron structures
by electron-beam-induced deposition and selective catalytic decomposition of iron pentacarbonyl
on Rh(110), Langmuir, 25 (2009) 11930-11939.
Working group 2 – List of publications
Joint Publications of with other COST partners
21) H. Petitjean, K. Tarasov, F. Delbecq, P. Sautet, J.M. Krafft, P. Bazin, M.C. Paganini, E.
Giamello, M. Che, H. Lauron-Pernot, G. Costentin, "Quantitative investigation of MgO BrØnsted
basicity: DFT, IR and calorimetric study of methanol adsorption." J. Phys. Chem C submitted
2) G. Preda, G. Pacchioni, M. Chiesa, E. Giamello, “The reactivity of CO2 with K atoms
adsorbed on MgO powders”, Physical Chemistry Chemical Physics 11 8156 (2009).
3) F. Napoli, M. Chiesa, S. Livraghi, E. Giamello, S. Agnoli, G. Granozzi, G. Pacchioni, C. di
Valentin “The nitrogen photoactive centre in N-doped titanium dioxide formed via interaction of N
atoms with the solid. Nature and energy level of the species, Chemical Physics Letters 477 435
(2009).
COST Related Publications of WG2 Member without other COST partners
1) N. Guijarro, T. Lana-Villarreal, I. Mora-Seró, J. Bisquert, R. Gómez, “CdSe Quantum Dot-
Sensitized TiO2 Electrodes: Effect of Quantum Dot Coverage and Mode of Attachment”, J. Phys.
Chem. C, 113, 4208, (2009).
2) S. Giménez, I. Mora-Seró, L. Macor, N. Guijarro, T. Lana-Villarreal, R. Gómez, L.J. Diguna,
Q. Shen, T. Toyoda, J. Bisquert, “Improving the performance of colloidal quantum-dot-sensitized
solar cells”, Nanotechnology 20, 295204, (2009).
3) E. Marchante, T. Lana-Villarreal, V. Sáez, J. González-García, R. Gómez, “Sonopotential: a
new concept in electrochemistry”, Chem. Commun. 4127, (2009).
4) A. Mora-Seró, S. Giménez, F. Fabregat-Santiago, R. Gómez, Q. Shen, T. Toyoda, J.
Bisquert, “Recombination in Quantum Dot Sensitized Solar Cells”, Acc. Chem. Res. 42, 1848
(2009).
5) F. Zasada, P. Stelmachowski, G. Maniak, J.-F. Paul, A. Kotarba, Z. Sojka, “Potassium
promotion of cobalt spinel catalyst for N2O decomposition – accounted by work function
measurements and DFT modelling” Catal. Lett. 127 126 (2009).
6) P. Stelmachowski, G. Maniak, A. Kotarba, Z. Sojka, Strong electronic promotion of Co3O4
towards N2O decomposition by surface alkali dopants “, Catal. Commun. 10 1062 (2009).
7) A. Kotarba, L. Holmlid, Energy-pooling transitions to doubly excited K atoms at a promoted
iron-oxide catalyst surface: more than 30 eV available for reaction, Phys. Chem. Chem. Phys. 11,
4351 (2009).
8) P. Stelmachowski, F. Zasada, G. Maniak, P. Granger, M. Inger, M. Wilk, A. Kotarba,
Z. Sojka, Optimization of multicomponent cobalt spinel catalyst for N2O abatement from nitric acid
plant tail gases - laboratory and pilot plant studies Catal. Lett. 130, 637 (2009).
9) A. Adamski, P. Zapała, P. Jakubus, Z. Sojka, “Structure and Surface Properties of Zirconia-
Supported Molybdena Obtained by Slurry Deposition”, Top. Catal. 52, 993 (2009).
10) V. Gombac, L. Sordelli, T. Montini, J.J. Delgado, A. Adamski, G. Adami,
M. Cargnello, S. Bernal, P. Fornasiero, “Nanocomposite Cu-TiO2 Photocatalysts for H2
Production from Renewable Biomass: a Spectroscopic Investigation” J. Phys. Chem. A., 2009 (in
print, doi: 10.1021/jp907242q).
11) S. Livraghi, A. Czoska, M.C. Paganini E. Giamello, Preparation and characterisation of
visibile light sensitized N doped TiO2 (rutile), Journal of Solid State Chemistry 182 160 (2009).
12) Mario Chiesa, Maria Cristina Paganini, Elio Giamello, “EPR of Charge Carriers Stabilized at
the Surface of Metal Oxides”, Applied Magnetic Resonance 37 605 (2010).
13) S. Livraghi, K. Elghniji, A. Czoska, M.C. Paganini, E. Giamello M. Ksibi, “Nitrogen-doped
and nitrogen-fluorine-codoped titanium dioxide. Nature and concentration of the photoactive
species and their role in determining the photocatalytic activity under visible light” Journal of
Photochemistry and Photobiology A: Chemistry 205 93 (2009).
14) Mario Chiesa, Elio Giamello, Sabine Van Doorslaer, “Ammoniated electrons stabilized at the
surface of MgO”, Journal of the American Chemical Society 131 12664 (2009).
15) B. Ohler and W. Langel, Molecular Dynamics Simulations on the Interface between Titanium
Dioxide and Water Droplets: A New Model for the Contact Angle, Phys. Chem. C, 2009, 113 (23),
pp 10189–10197.
16) A. Chizallet, M. Digne, C. Arrouvel,^ P. Raybaud, F. Delbecq, G. Costentin, M. Che, P.
Sautet, H. Toulhoat, "Insights into the geometry, stability and vibrational properties of OH groups
on γ-Al_2 O_3 ,TiO2 -anatase and MgO from DFT calculations" Topics in Catal. 52, 1005-1016
(2009).
317) C. Chizallet, H. Petitjean, G. Costentin, H. Lauron-Pernot, J. Maquet, C. Bonhomme, M. Che,
"Identification by 1H MAS NMR of the OH groups responsible for kinetic basicity on MgO
surfaces." J Catal. (2009) in press.
18) E; Arendt, K.M. McEvoy and E.M. Gaigneaux, Structural rearrangement and catalytic
properties of the Wells-Dawson (NH4)6P2Mo18O62 heteropolycompound in the 2-butanol
reaction, Applied Catalysis A, 357 115 (2009).
19) P. Ciambelli, D. Sannino, V. Palma, V. Vaiano, R. Saverio Mazzei, P. Eloy and Eric M.
Gaigneaux, Photocatalytic cyclohexane oxidehydrogenation on suphated MoOx/gamma-alumina
catalysts, Catalysis Today, 141 367 (2009).
20) R. Delaigle, D.P. Debecker, F. Bertinchamps and Eric M. Gaigneaux, Revisiting the
behaviour of vanadia-based catalysts in the abatement of (chloro)-aromatic pollutants: towards an
integrated understanding Topics in Catalysis, 52 501 (2009).
21) D.P. Debecker, E.M. Gaigneaux and G. Busca, Exploring, tuning, and exploiting the basicity
of hydrotalcites for applications in heterogeneous catalysis, Chemistry : a European Journal, 15
3920 (2009).
22) A. Arendt, E. Charlier and E.M. Gaigneaux, Reorganization of Wells-Dawson
heteropolycompounds during the oxygen assisted catalytic reaction of 2-butanol : effect of the
oxido-reduction strength of the working conditions, Topics in Catalysis, 52 1232 (2009).
23) A. Debecker, K. Bouchmella, C. Poleunis, P. Eloy, P. Bertrand, E.M. Gaigneaux and H.
Mutin, Design of SiO2-Al2O3-MoO3 metathesis catalysts by nonhydrolytic sol-gel, Chemistry of
Materials, 21 2817 (2009).
24) V.G. Baldovino, P. Eloy, E.M. Gaigneaux, S.A. Giraldo and A. Centeno, Development of the
HYD route to hydrodesulfurization of dibenzothiophenes over Pd-Pt/g-Al2O3 catalysts, Journal of
Catalysis, 267 129 (2009).
Working group 3 – List of publications
Joint Publications of with other COST partners
1) X. Lin, N. Nilius, H.-J. Freund, M. Walter, P. Frondelius, K. Honkala, H. Häkkinen, "Quantum
well states in two-dimensional gold clusters on MgO thin films", Phys. Rev. Lett. 102, 206801,
2009.
2) S. Ulrich, N. Nilius, H. J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Modifying the
adsorption characteristics of inert silica films by inserting anchoring sites”, Physical Review Letters,
102, 016102/1-4 (2009).
3) E. D. L. Rienks, N. Nilius, H. J. Freund, L. Giordano, G. Pacchioni, J. Goniakowski, “Zero-
bias conductance anomaly of a FeO-bound Au atom triggered by CO adsorption”, Physical Review
B, 79, 075427-1/6 (2009).
4) S. Ulrich, N. Nilius, H. J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Realization of an
atomic sieve: Silica on Mo(112)”, Surface Science, 603, 1145-1149 (2009).
5) U. Martinez, G. Pacchioni, F. Illas, “Enhanced magnetic moments of Fe clusters supported
on MgO/Fe(001) ultrathin films”, J. of Chemical Physics, 130, 184711/1-5 (2009).
6) F. Napoli, M. Chiesa, S. Livraghi, E. Giamello, S. Agnoli, G. Granozzi, C. Di Valentin, G.
Pacchioni, “The nitrogen photoactive center in N-doped titanium dioxide formed via interaction of N
atoms with the solid. Nature and energy levels of the species”, Chemical Physics Letters, 477,
135-138 (2009).
7) U. Martinez, J.-F. Jerratsch, N. Nilius, L. Giordano, G. Pacchioni, H.-J. Freund, “Modifying
the adsorption properties of silica thin films via work function control”, Physical Review Letters,
103, 056801/1-4 (2009).
8) G. Preda, G. Pacchioni, M. Chiesa, E. Giamello, “The reactivity of CO2 with K atoms
adsorbed on MgO powders”, Physical Chemistry Chemical Physics, 11, 8156-8164 (2009).
9) J. Goniakowki, C. Noguera, L. Giordano, G. Pacchioni, “Adsorption of metal atoms on
FeO(111) and MgO(111) monolayers: effects of charge state of adsorbate on rumpling of
supported oxide film”, Physical Review B, 80, 125403-1/7 (2009).
10) J.-F. Jerratsch, N. Nilius, H.-J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Lithium
incorporation into a silica thin film”, Physical Review B, in press.
411) F. Gallino, C. Di Valentin, G. Pacchioni, M. Chiesa, E. Giamello, “Nitrogen doped
polycrystalline ZnO. A combined Pulse EPR and DFT study”, J. of Material Chemistry, in press.
12) T. König, G. H. Simon, H. P. Rust, G. Pacchioni, M. Heyde, H. J. Freund, “Measuring the
charge state of point defects on MgO/Ag(001”, J. of American Chemical Society, in press.
13) O. Lopez-Acevedo, J. Rintala, S. Virtanen, C. Fermoni, C. Tiozzo, H. Grönbeck, M.
Pettersson, H. Häkkinen, “Characterization of iron-carbonyl-protected gold clusters“
J. Am. Chem. Soc. (Communication) 131, 12573 (2009).
14) O. Lopez-Acevedo, J. Akola, R.L. Whetten, H. Grönbeck and H. Häkkinen, “Structure and
bonding in the ubiquitous icosahedral metallic gold cluster Au144(SR)60“, J. Phys. Chem. C
(Letter) 113, 5035 (2009).
15) M. Happel, L. Kylhammar, P.-A. Carlsson, J. Libuda, H. Grönbeck and M. Skoglundh
"SOx storage- and release kinetics for ceria supported platinum", Applied Catalysis B:
Environmental 91, 679 (2009).
16) Z. Sljivancanin and B. Hammer, "CO oxidation on fully oxygen covered Ru(0001): Role of
step edges", submitted to Phys. Rev. Lett.
17) B. Brandt, W. Ludwig, J.-H. Fischer, J. Libuda, F. Zaera, “Conversion of cis- and trans-2-
butene with Deuterium on a Pd/Fe3O4 model catalyst“, J. Catal. 265, 191 (2009).
18) A. Desikusumastuti, M. Happel, Z. Qin, T. Staudt, T., Y. Lykhach, M. Laurin, M., S.
Shaikhutdinov, F. Rohr, J. Libuda, “Nitrite and nitrate formation on model NOx storage materials:
on the influence of particle size and composition“, Phys. Chem. Chem. Phys. 11, 2514 (2009).
19) A. Desikusumastuti, Z. Qin, M. Happel, T. Staudt, Y. Lykhach, F. Rohr, S. Shaikhutdinov, J.
Libuda, “Particle-Size-Dependent Interaction of NO2 with Pd Nanoparticles Supported on Model
NOx Storage Materials“, J. Phys. Chem. C 113, 9755 (2009).
20) A. Desikusumastuti, Z. Qin, M. Happel, T. Staudt, Y. Lykhach, M. Laurin, F. Rohr,S.
Shaikhutdinov, J. Libuda, “Nitrite and nitrate formation on model NOx storage materials: on the
influence of particle size and composition“, Phys. Chem. Chem. Phys.
21) A. Desikusumastuti, Z. Qin, T. Staudt, M. Happel, Y. Lykhach, M. Laurin, S. Shaikhutdinov, J.
Libuda, “Controlling metal/oxide interactions in bifunctional nanostructured model catalysts: Pd and
BaO on Al2O3/NiAl(110)“, Surf. Sci. 603, L9 (2009).
22) P. Rahe, M. Nimmrich, A. Nefedov, M. Naboka, Ch. Wöll, A. Kühnle, “Transition of molecule
orientation during adsorption of terephthalic acid on rutile TiO2(110)“, J. Phys. Chem. C, accepted
for publication, 2009.
COST Related Publications of WG3 Member without other COST partners
1) V. Stevanovic, Z. Sljivancanin, and A. Baldereschi, "Role of adsorbed H, C, O and CO on the
atomic structure of free and MgO(100) supported Ir_4 clusters", submitted to J. Phys. Chem. C.
2) A. Gentleman, M. Addicoat, V. Dryza, J.R. Gascooke, M.A. Buntine and G.F. Metha
Photo-Ionisation Efficiency Spectroscopy and Density Functional Theory Investigations of
RhHo2Oy (y = 0-2) Clusters Journal of Chemical Physics 130, 164311 (2009).
3) C. Harding, V. Habibpour, S. Kunz, A. Nam-Su Farnbacher, U. Heiz, B. Yoon,U.
Landman, “Control and Manipulation of Gold Nanocatalysis: Effects of Metal Oxide Support
Thickness and Composition“, J. Am. Chem. Soc. 131, 538 (2009).
4) N. Barrabés, D. Cornado, K. Föttinger, A. Dafinov, J. Llorca, F. Medina, G. Rupprechter,
“Hydrodechlorination of trichloroethylene on noble metal promoted Cu-hydrotalcite-
derived catalysts”, J. Catalysis 263, 239 (2009).
5) Y. Suchorski, W. Drachsel, G. Rupprechter, “High-field versus high-pressure: weakly
adsorbed CO species on Pt(111)”, Ultramicroscopy,109, 430-435 (2009).
6) S. Loiha, K. Föttinger, K. Zorn, W. Klysubun, G. Rupprechter, J. Wittayakun, “Catalytic
enhancement of platinum supported on zeolite beta for toluene hydrogenation by addition of
Palladium”, Journal Ind. Eng. Chem., in press.
7) E. Finazzi, C. Di Valentin, G. Pacchioni, “Boron-doped anatase TiO2: pure and hybrid DFT
calculations”, J. of Physical Chemistry C, 113, 220-228 (2009).
8) C. Di Valentin, G. Pacchioni, H. Onishi, A. Kudo, “Cr-Sb co-doped TiO2 from first principle
calculations”, Chemical Physics Letters, 469, 166-171 (2009).
9) G. Pacchioni, “Nanocatalysis – Staying put”, Nature Materials, 8, 167-168 (2009).
510) E. Finazzi, C. Di Valentin, G. Pacchioni, “Nature of Ti interstitials in reduced bulk anatase
and rutile TiO2”, J. of Physical Chemistry C, 113, 3382-3385 (2009).
11) S. Sicolo, L. Giordano, G. Pacchioni, “CO adsorption on one-, two-, and three-dimensional
Au clusters supported on MgO/Ag(001) ultrathin films”, J. of Physical Chemistry C, 113, 10256-
10263 (2009).
12) S. Sicolo, L. Giordano, G. Pacchioni, “Adsorption of late transition metal atoms on
MgO/Mo(100) and MgO/Ag(100) ultrathin films: a comparative DFT study”, J. of Physical
Chemistry C, 113, 16694-16701 (2009).
13) U. Martinez, G. Pacchioni, “Interaction of CO, CO2, and CH4 with periodic mesoporous
organosilica: DFT calculations with dispersion corrections”, Microporous & Mesoporous Materials,
in press.
14) C. Di Valentin, G. Pacchioni, “g-tensor and hyperfine splitting of Cl2−, O2−, N2− defect
centers in KCl from DFT calculations”, Modeling and Simulation in Materials Science and
Engineering, in press.
15) C. Di Valentin, G. Pacchioni, A. Selloni, “Reduce and n-type doped TiO2: nature of Ti3+
species” (feature article), J. of Physical Chemistry C, in press.
16) P. Torelli, L. Giordano, S. Benedetti, P. Luches, E. Annese, S. Valeri, G. Pacchioni, “X-ray
photoemission study of the charge state of Au nanoparticles on thin MgO/Fe(001) films”, J. of
Physical Chemistry C, in press.
17) U. Martinez, L. Giordano, G. Pacchioni, “Mechanism of charging of Au atoms and
nanoclusters on Li doped SiO2/Mo(112) films”, ChemPhysChem, in press.
18) M. Pesci, F. Gallino, C. Di Valentin, G. Pacchioni, “Nature of defect states in Nitrogen-
doped MgO”, J. of Physical Chemistry C, in press.
19) A. Hellman, H. Grönbeck, „First-principles studies of NOx chemistry on Agn/Al2O3“, J.
Phys. Chem. C 113, 3674 (2009).
20) H. H. Ingelsten, A. Hellman, H. Kannisto, H. Grönbeck, „Experimental and theoretical
characterization of NOx species on Ag/a-Al2O3“, Journal of Molecular Catalysis A: Chemical 314,
102 (2009).
21) A. Hellman, S. Klacar and H. Grönbeck, “Low temperature CO oxidation over supported
ultrathin MgO films“, J. Am. Chem. Soc. (Communication) 131, 16636 (2009).
22) H. Qiu, H. Idriss, Y. Wang, Ch. Wöll, “Carbon-Carbon Bond Formation on Model Titanium
Oxide Surfaces: Identification of Surface Reaction Intermediates by HREELS“, J. Phys. Chem. C
112, 26 9828-9834 (2008).
23) Y. Wang, Ch. Wöll, “Chemical Reactions on Metal Oxide Surfaces Investigated by
Vibrational Spectroscopy“, Surf. Sci., 603, 1589-1599, (2009).
24) M. Kunat, F. Traeger, D. Silber, H. Qiu, Y. Wang, A.C. van Veen, Ch. Wöll, P.M.
Kowalski, B. Meyer, C. Hättig, and D. Marx, „Formation of weakly bound, ordered adlayers of CO
on rutile TiO2(110): A combined experimental and theoretical study“, J. Chem. Phys., 130, 144703
(2009).
25) P. Rahe, M. Nimmrich, A. Nefedov, M. Naboka, Ch. Wöll, A. Kühnle, „Transition of
molecule orientation during adsorption of terephthalic acid on rutile TiO2(110)“, J. Phys. Chem. C,
accepted for publication, (2009).
Working group 4 – List of publications
Joint Publications of with other COST partners
1) F. Allegretti, G. Parteder, L. Gragnaniello, S. Surnev, F.P. Netzer, A. Barolo, S. Agnoli, G.
Granozzi, C. Franchini, and R. Podloucky, Strained substoichiometric CoO(100) monolayer on
Pd(100): experiment and theory, - Surf. Sci., submitted Sept. 2009
2) F. Li, G. Parteder, F. Allegretti, C. Franchini, R. Podloucky, S. Surnev, and F. P. Netzer,
Two-dimensional manganese oxide nanolayers on Pd(100): the surface phase diagram, J. Phys.:
Condens. Matter. 21, 134008 (2009)
3) C. Franchini, R. Podloucky, F. Allegretti, F. Li, G. Parteder, S. Surnev, and F.P. Netzer,
Structural and vibrational properties of two-dimensional MnxOx layers on Pd(100): Experiments
and density functional theory calculations, Phys. Rev. B 79, 035420 (2009)
64) C. Franchini, J. Zabloudil, R. Podloucky, F. Allegretti, F. Li, S. Surnev, and F.P. Netzer,
Interplay between magnetic, electronic and vibrational effects in monolayer Mn3O4 grown on
Pd(100), J. Chem. Phys.130, 127407 (2009)
5) A. S. Foster, C. Barth, and C. R. Henry, Chemical identification of ions in doped NaCl by
scanning force microscopy, - Virt. J. Nano. Sci. Tech. 20 2 (2009)
6) A. S. Foster, C. Barth, and C. R. Henry Chemical identification of ions in doped NaCl by
scanning force microscopy, - Phys. Rev. Lett. 102, 256103 (2009)
7) G. H. Enevoldsen, H. P. Pinto, A. S. Foster, M. C. R. Jensen, W. A. Hofer, B. Hammer, J. V.
Lauritsen, and F. Besenbacher, Imaging of the hydrogen subsurface site in rutile TiO2, - Phys. Rev.
Lett. 102, 136103 (2009)
8) H. P. Pinto, G. H. Enevoldsen, F. Besenbacher, J. V. Lauritsen and A. S. Foster, Role of the
tip size and orientation, tip-surface relaxations and surface impurities in simultaneous AFM and
STM studies on the TiO2 (110) surface - Nanotechnology 20, 264020 (2009)
9) A. S. Foster, T. Trevethan and A. L. Shluger, Structure and diffusion of intrinsic defects,
adsorbed hydrogen, and water molecules at the surface of alkali-earth fluorides calculated using
density functional theory, - Phys. Rev. B 80, 115421 (2009)
COST Related Publications of WG4 Member without other COST partners
1) F. Allegretti, M. Leitner, G. Parteder, B. Xu, A. Fleming, M.G. Ramsey, S. Surnev, and F.P.
Netzer, The (100) - (111) Transition in Epitaxial Manganese Oxide Nanolayers, Physics and
Engineering of New Materials; D.T. Cat, A. Pucci, K. Wandelt (Editors); Springer-Verlag, p. 163-
170 (2009)
2) A. Stroppa, F. Mittendorfer, J.N. Andersen, G. Parteder, F. Allegretti, S. Surnev, and F.P.
Netzer, Adsorption and dissociation of CO on bare and Ni-decorated stepped Rh(553) surfaces, -
J. Phys. Chem. C 113, 942 (2009)
3) F. P. Netzer, F. Allegretti, and S. Surnev, Low-dimensional oxide nanostructures on metals:
hybrid systems with novel properties, - J. Vacuum Science and Technology B: Critical Review
(2009) in print
4) F. P. Netzer and S. Surnev, STM imaging of oxide nanolayer model systems, in Scanning
Tunneling Microscopy in Surface Science, Eds. M. Bowker, Davies, (Wiley-VCH) (2009) in print
5) J. Gustafson, R. Westerström, A. Resta, A. Mikkelsen, J. N. Andersen, O. Balmes, X.
Torrelles, M. Schmid, P. Varga, B. Hammer, G. Kresse, C. Baddeley, E. Lundgren, Structure and
catalytic reactivity of Rh oxides, - Catalysis Today 145, 227-235 (2009)
6) R. Hoffmann, D. Weiner, A. Schirmeisen and A. S. Foster, Sublattice identification in non-
contact atomic force microscopy of the NaCl(001) surface, - Phys. Rev. B 80, 115426 (2009)
7) L. Nony, A. S. Foster, F. Bocquet and C. Loppacher Understanding the atomic-scale contrast
in Kelvin Probe Force Microscopy, - Phys. Rev. Lett. 103, 036802 (2009)
8) F. Chiaravalloti, D. Riedel, G. Dujardin, H. Pinto and A. S. Foster, STM topography and
manipulation of single Au atoms on Si(100), - Phys. Rev. B 79, 245431 (2009)
9) The role of van der Waals forces in the adsorption and diffusion of organic molecules on an
insulating surface - O. H. Pakarinen, J. M. Mativetsky, A. Gulans, M. J. Puska, A. S. Foster and P.
Grutter, Phys. Rev. B 80, 085401 (2009)
10) S. Riikonen, A. S. Foster, A. V. Krasheninnikov and R. M. Nieminen, Computational study of
boron nitride nanotube synthesis: how catalyst morphology stabilizes the boron-nitride bond, -
Phys. Rev. B 80, 155429 (2009)
11) J. V. Lauritsen, M.C.R. Jensen, K. Venkataramani, B. Hinnemann, S. Helveg, B.S. Clausen,
and F. Besenbacher, Atomic-Scale Structure and Stability of the √31×√31R9 degrees surface of
Al2O3(0001), - Physical Review Letters,103(7) (2009)
12) J. Matthiesen, J. O. Hansen, S. Wendt, E. Lira, R. Schaub, E. Laegsgaard, F. Besenbacher,
and B. Hammer, Formation and Diffusion of Water Dimers on Rutile TiO2(110), - Physical Review
Letters, 102(22) (2009)
13) J. Matthiesen, S. Wendt, J.O. Hansen, G.K.H. Madsen, E. Lira, P. Galliker, E.K. Vestergaard,
R. Schaub, E. Lægsgaard, B. Hammer, and F. Besenbacher, Observation of All the Intermediate
Steps of a Chemical Reaction on an Oxide Surface by Scanning Tunneling Microscopy, - ACS
Nano, 3(3), 517-526 (2009)
14) F. Silly and M. R. Castell, Temperature-dependent stability of supported five-fold twinned
copper nanocrystals, - ACS Nano, 3, 901 - 906 (2009).
715) M. S. J. Marshall and M. R. Castell, Shape transitions of epitaxial islands during strained
layer growth: anatase TiO2 (001) on SrTiO3 (001), Physical Review Letters, 102, 146102 (2009).
16) S. Torbrügge, F. Ostendorf, M. Reichling, Stabilization of Zinc-Terminated ZnO(0001) by a
Modified Surface Stoichiometry, - Journal of Physical Chemistry C 113, 4909 (2009)
17) F. Ostendorf, C. Schmitz, S. Hirth, A. Kühnle, J. J. Kolodziej, M. Reichling, Evidence for
Potassium Carbonate Crystallites on Air-Cleaved Mica Surfaces, - Langmuir 25, 10764 (2009)
18) F. Loske, R. Bechstein, J. Schütte, F. Ostendorf, M. Reichling, A. Kühnle, Growth of ordered
C60 islands on TiO2(110), - Nanotechnology 20, 065606 (2009)
19) T. Trevethan and A. L. Shluger, Controlling electron transfer processes on insulating
surfaces with the non-contact atomic force microscope, - Nanotechnology, 20, 264019 (2009)
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