Search Results - "Mittendorfer, F."

Accurate surface and adsorption energies from many-body perturbation theory by Schimka, L, Stroppa, A, Harl, J, Grüneis, A, Marsman, M, Mittendorfer, F, Kresse, G

“…Kohn–Sham density functional theory is the workhorse computational method in materials and surface science. Unfortunately, most semilocal density functionals…”
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Morphology of mesoscopic Rh and Pd nanoparticles under oxidizing conditions by Mittendorfer, F., Seriani, N., Dubay, O., Kresse, G.

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Electronic structure and imaging contrast of graphene moiré on metals by Voloshina, E. N., Fertitta, E., Garhofer, A., Mittendorfer, F., Fonin, M., Thissen, A., Dedkov, Yu. S.

“…Realization of graphene moiré superstructures on the surface of 4 d and 5 d transition metals offers templates with periodically modulated electron density,…”
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Strain and structure driven complex magnetic ordering of a CoO overlayer on Ir(100) by Mittendorfer, F, Weinert, M, Podloucky, R, Redinger, J

“…We investigate the magnetic ordering in the ultrathin c(10×2) CoO(111) film supported on Ir(100) on the basis of ab initio calculations. We find a close…”
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Tuning the CO Dissociation Barriers by Low-Dimensional Surface Alloys by Stroppa, A, Mittendorfer, F

“…We explored the possibility of engineering the reactivity of a stepped rhodium surface for dissociation of carbon monoxide with the help of density functional…”
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Density-functional study of the adsorption of benzene on the (1 1 1), (1 0 0) and (1 1 0) surfaces of nickel by Mittendorfer, F., Hafner, J.

“…The adsorption of benzene on all three low-index surfaces of nickel has been studied using gradient-corrected density-functional calculations. Our technique is…”
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Graphene on Ni(111): Strong interaction and weak adsorption by Mittendorfer, F., Garhofer, A., Redinger, J., Klimeš, J., Harl, J., Kresse, G.

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Kinetic Monte Carlo simulations of temperature programed desorption of O/Rh(111) by Franz, T, Mittendorfer, F

“…We present a kinetic Monte Carlo simulation based on ab initio calculations for the thermal desorption of oxygen from a Rh(111) surface. Several models have…”
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Structure of the Rh2O3(0001) surface by Blomberg, S., Lundgren, E., Westerström, R., Erdogan, E., Martin, N.M., Mikkelsen, A., Andersen, J.N., Mittendorfer, F., Gustafson, J.

“…We have studied the (0001) surface termination of Rh2O3 on a Rh(111) single crystal using a combination of high resolution core level spectroscopy, low energy…”
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Hydrogenation of Benzene on Ni(111)A DFT Study by Mittendorfer, F, Hafner, J

“…The hydrogenation of benzene to cyclohexadiene on a Ni(111) surface has been studied using ab-initio local-density-functional calculations. The calculations…”
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Deformed Surface Oxides: Uncommon Structure of a (6 × 1) NiO Surface Oxide on Rh(111) by Franz, T, Zabloudil, J, Mittendorfer, F, Gragnaniello, L, Parteder, G, Allegretti, F, Surnev, S, Netzer, F.P

“…We have investigated the formation of a nickel oxide monolayer on Rh(111) by scanning tunneling microscopy (STM), high-resolution electron energy loss…”
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Lack of surface oxide layers and facile bulk oxide formation on Pd(110) by Westerström, R., Weststrate, C. J., Gustafson, J., Mikkelsen, A., Schnadt, J., Andersen, J. N., Lundgren, E., Seriani, N., Mittendorfer, F., Kresse, G., Stierle, A.

“…The oxidation of the Pd(110) surface has been studied from ultrahigh vacuum up to atmospherical pressures by combining scanning tunneling microscopy,…”
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Step-orientation-dependent oxidation: from 1D to 2D oxides by Klikovits, J, Schmid, M, Merte, L R, Varga, P, Westerström, R, Resta, A, Andersen, J N, Gustafson, J, Mikkelsen, A, Lundgren, E, Mittendorfer, F, Kresse, G

“…Using scanning tunneling microscopy and density functional theory, we have studied the initial oxidation of Rh(111) surfaces with two types of straight steps,…”
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Adsorption and Dissociation of CO on Bare and Ni-Decorated Stepped Rh(553) Surfaces by Stroppa, A, Mittendorfer, F, Andersen, J. N, Parteder, G, Allegretti, F, Surnev, S, Netzer, F. P

“…The adsorption and dissociation of carbon monoxide were studied with plane-wave density functional theory on flat Rh(111), stepped and kinked Rh(553), and…”
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Structural, electronic and magnetic properties of nickel surfaces by MITTENDORFER, F, EICHLER, A, HAFNER, J

“…The structural, electronic and magnetic properties of the low-index surfaces of Nickel have been investigated via fully self-consistent ab-initio…”
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Oxidation of Pd(553): From ultrahigh vacuum to atmospheric pressure by Westerström, R., Gustafson, J., Resta, A., Mikkelsen, A., Andersen, J. N., Lundgren, E., Seriani, N., Mittendorfer, F., Schmid, M., Klikovits, J., Varga, P., Ackermann, M. D., Frenken, J. W. M., Kasper, N., Stierle, A.

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A RAIRS, TPD, and DFT Study of Carbon Monoxide Adsorption on Stepped Rh(553) by Koch, H. P, Singnurkar, P, Schennach, R, Stroppa, A, Mittendorfer, F

“…The adsorption and desorption of carbon monoxide on Rh(553) was studied using temperature-programmed desorption (TPD), reflection absorption infrared…”
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Stressing Pd atoms: Initial oxidation of the Pd(1 1 0) surface by Westerström, R., Weststrate, C.J., Resta, A., Mikkelsen, A., Schnadt, J., Andersen, J.N., Lundgren, E., Schmid, M., Seriani, N., Harl, J., Mittendorfer, F., Kresse, G.

“…We have investigated the oxygen induced structures of the Pd(1 1 0) surface in the pressure range of 10 - 5 – 10 - 3 mbar of oxygen, at a sample temperature of…”
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Initial steps in the desulfurization of thiophene/Ni(100)—A DFT study by Mittendorfer, F, Hafner, J

“…The desulfurization of thiophene on a Ni(100) surface has been studied using ab initio local-density-functional calculations. The calculations were performed…”
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Chemical reactivity of Ni-Rh nanowires by Schoiswohl, J, Mittendorfer, F, Surnev, S, Ramsey, M G, Andersen, J N, Netzer, F P

“…The properties of bimetallic Ni-Rh nanowires, fabricated by decorating the steps of vicinal Rh(111) surfaces by stripes of self-assembled Ni adatoms, have been…”
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