Department of Physics and Astronomy
Condensed Matter and Materials Physics
Alex Shluger's group
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Publications

A selection of group pulications during the last few years.

2017

M. S. Munde, D. Z. Gao and A. L. Shluger Diffusion and aggregation of oxygen vacancies in amorphous silica, Journal of Physics: Condensed Matter, 29 (2017).

A. Padovani, D. Z. Gao, A. L. Shluger and L. Larcher A microscopic mechanism of dielectric breakdown in SiO2 films: An insight from multi-scale modeling, Journal of Applied Physics, 121 (2017).

J. Gaberle, D. Z. Gao, A. L. Shluger Calculating free energies of organic molecules on insulating substrates, Beilstein Journal of Nanotechnologym 8 (2017).

J. Gaberle, D. Z. Gao, A. L. Shluger et al Morphology and Growth Mechanisms of Self-Assembled Films on Insulating Substrates: Role of Molecular Flexibility and Entropy, Journal of physical chemistry 121 (2017).

F. Schulz, P. H. Jacobse, F. F. Canova, Joost van der Lit, D. Z. Gao et al Precursor Geometry Determines the Growth Mechanism in Graphene Nanoribbons, Journal of Physical Chemistry 121 (2017).

2016

D. Z. Gao, A. El-Sayed, A. L. Shluger A mechanism for Frenkel defect creation in amorphous SiO2 facilitated by electron injection, Nanotechnology 27 (2016).

K. Konstantinou, D. M. Duffy, A. L. Shluger Structure and luminescence of intrinsic localized states in sodium silicate glasses, Physical Review B 94 (2016).

M. Kaviani, J. Strand, V. Afanas'ev, A. L. Shluger Deep electron and hole polarons and bipolarons in amorphous oxide, Physical Review B 94 (2016).

Y. Wimmer, A. El-Sayed, W. Goes, T. Grasser, A. L. Shluger Role of hydrogen in volatile behaviour of defects in SiO2-based electronic devices, Proceedings of The Royal Society 472 (2016).

T. Grasser, M. Walti, G. Rzepa, W. Goes, Y. Wimme, A.-M. El-Sayed, A. L. Shluger The ''permanent'' component of NBTI revisited: Saturation, degradation-reversal, and annealing, Reliability Physics Symposium, IEEE (2016).

A. Mehonic, M. Buckwell, L. Montesi, M. Munde, D. Gao, et al Nanoscale Transformations in Metastable, Amorphous, Silicon-Rich Silica, Advanced Materials 28 (2016).

F. Cerbu, O. Madia, D. V. Andreev, S. Fadida, M. Eizenberg, L. Breuil,J. G. Lisoni, J. A. Kittl, J. Strand, A. L. Shluger et al Intrinsic electron traps in atomic-layer deposited HfO2 insulators, Applied Physical Letters108 (2016).

O Diwald, K Mckenna, A Shluger Computational Modelling of Inorganic Nanomaterials, Chapter 10: Interfaces in Nanocrystalline Oxide Materials, (2016)

J. Cottom, G. Gruber, P. Hadley, M. Koch, G. Pobegen, T. Aichinger, A. L. Shluger Recombination centers in 4H-SiC investigated by electrically detected magnetic resonance and ab initio modeling, Journal of Applied Physics 119 (2016).

O. A. Dicks, A. L. Shluger, P. V. Shushko, P. B. Littlewood Spectroscopic properties of oxygen vacancies in LaAlO3, Physical Review B 93 (2016).

G Bersuker, M Watkins, A Shluger Characterizing Defects Responsible for Charge Transport Characteristics at Interfaces of Nano-Thick Materials Stacks, (2016).

M. T. E. Halliday,W. P. Hess, A. L. Shluger A mechanism of Cu work function reduction in CsBr/Cu photocathodes, Physical Chemistry Chemical Physics 18 (2016).

S. T. Murphy,Y. Giret, M. Watkins,S. L. Daraszewicz,A. C. Lim, A. L. Shluger, K. Tanimura, D. M. Duffy Contribution of electronic excitation to the structural evolution of ultrafast laser-irradiated tungsten nanofilms, Physical Review B 93 (2016).

J. Gaberle,D. Gao, M. Watkins, A. L. Shluger Calculating the Entropy Loss on Adsorption of Organic Molecules at Insulating Surfaces, Journal Of Physical Chemistry C 120 (2016).

G. Bersuker, M. Watkins, A. L. Shluger Characterizing Defects Responsible for Charge Transport Characteristics at Interfaces of Nano-Thick Materials Stacks, Oxide Materials at the Two-Dimensional Limit, Springer Series in Materials Science 234 (2016).

K. Miyazawa,N. Kobayashi, M. Watkins, A. L. Shluger, K Amano, T Fukuma A relationship between three-dimensional surface hydration structures and force distribution measured by atomic force microscopy, Nanoscale 8 (2016).

2015

S. R. Bradley, G. Bersuker, A. L. Shluger, Modelling of Oxygen Vacancy Aggregates in Monoclinic HfO2: Can They Contribute to Conductive Filament Formation?, Journal of Physics-Condensed Matter 27 (2015).

A. El-Sayed, K. Tanimura, A. L. Shluger, Optical Signatures of Intrinsic Electron Localization in Amorphous SiO2, Journal of Physics-Condensed Matter 27 (2015).

A. El-Sayed, M. B. Watkins, T. Grasser, V. V. Afanas'ev, A. L. Shluger, Hydrogen-Induced Rupture of Strained Si-O Bonds in Amorphous Silicon Dioxide, Physical Review Letters 114 (2015).

A. El-Sayed, M. B. Watkins, T. Grasser, V. V. Afanas'ev, A. L. Shluger, Hole Trapping at Hydrogenic Defects in Amorphous Silicon Dioxide, Microelectronic Engineering 147 (2015).

A. El-Sayed, Y. Wimmer, W. Goes, T. Grasser, V. V. Afanas'ev, A. L. Shluger, Theoretical Models of Hydrogen-Induced Defects in Amorphous Silicon Dioxide, Physical Review B 92 (2015).

F. Federici Canova, M. Mizukami, T. Imamura, K. Kurihara, A. L. Shluger, Structural Stability and Polarisation of Ionic Liquid Films on Silica Surfaces, Physical Chemistry Chemical Physics 17 (2015).

D. Z. Gao, F. Federici Canova, M. B. Watkins, A. L. Shluger, Efficient Parameterization of Complex Molecule-Surface Force Fields, Journal of Computational Chemistry 36 (2015).

M. T. E. Halliday, A. G. Joly, W. P. Hess, A. L. Shluger, Photoinduced Br Desorption from CsBr Thin Films on Cu(100), Journal of Physical Chemistry C 119 (2015).

M. T. E. Halliday, W. P. Hess, A. L. Shluger, Structure and Properties of Electronic and Hole Centers in CsBr from Theoretical Calculations, Journal of Physics: Condensed Matter 27 (2015).

S. R. Murphy, S. L. Daraszewicz, Y. Giret, M. B. Watkins, A. L. Shluger, K. Tanimura, D. M. Duffy, Dynamical Simulations of an Electronically Induced Solid-Solid Phase Transformation in Tungsten, Physical Review B 92 (2015).

J. Tracey, F. Federici Canova, D. Z. Gao, P. Spijker, A. S. Foster, Flexible and Modular Virtual Scanning Probe Microscope, Computer Physics Communications 196 (2015).

2014

A. Amrous, F. Bocquet, L. Nony, F. Para, C. Loppacher, S. Lamare, F. Palmino, F. Cherioux, D. Z. Gao, F. Federici-Canova, M. B. Watkins, A. L. Shluger, Molecular Design and Control Over the Morphology of Self-Assembled Films on Ionic Substrates, Advanced Materials Interfaces 1 (2014).

S. L. Daraszewicz, Y. Giret, H. Tanimura, D. M. Duffy, A. L. Shluger, K. Tanimura, Determination of the electron-phonon coupling constant in tungsten, Applied Physics Letters 105 (2014).

A. El-Sayed, M. B. Watkins, V. V. Afanas'ev, A. L. Shluger, Nature of intrinsic and extrinsic electron trapping in SiO2, Physical Review B 89 (2014).

F. Federici Canova, H. Matsubara, M. Mizukami, K. Kurihara, A. L. Shluger, Shear dynamics of nanoconfined ionic liquids, Physical Chemistry Chemical Physics 16 (2014).

D. Z. Gao, J. Grenz, M. B. Watkins, F. Federici Canova, A. Schwarz, R. Wiesendanger, A. Shluger, "Using Metallic Noncontact Atomic Force Microscope Tips for Imaging Insulators and Polar Molecules: Tip Characterization and Imaging Mechanisms", ACS Nano, 2014

Y. Giret, S. L. Daraszewicz, D. M. Duffy, A. L. Shluger, K. Tanimura, Nonthermal solid-to-solid phase transitions in tungsten, Physical Review B 90 (2014).

K. Hayashi, P. V. Sushko, Y. Hashimoto, A. L. Shluger, H. Hosono, Hydride ions in oxide hosts hidden by hydroxide ions, Nature Communications 5 (2014).

N. Kugan, H. Hosono, A. L. Shluger, P. V. Sushko, Enhanced N2 Dissociation on Ru-Loaded Inorganic Electride, Journal of the American Chemical Society 136 (2014).

2013

S. R. Bradley, K. P. McKenna, A. L. Shluger, The behaviour of oxygen at metal electrodes in HfO2 based resistive switching devices, Microelectronic Engineering 109 (2013).

S. L. Daraszewicz, Y. Giret, N. Naruse, Y. Murooka, J. Yang, D. M. Duffy, A. L. Shluger, K. Tanimura, Structural dynamics of laser-irradiated gold nanofilms, Physical Review B 88 (2013).

Y. Giret, N. Naruse, S. L. Daraszewicz, Y. Murooka, J. Yang, D. M. Duffy, A. L. Shluger, K. Tanimura, Determination of transient atomic structure of laser-excited materials from time-resolved diffraction data, Applied Physics Letters 103 (2013).

A. El-Sayed, M. B. Watkins, A. L. Shluger, V. V. Afanas'ev, Identification of intrinsic electron trapping sites in bulk amorphous silica from ab initio calculations, Microelectronic Engineering 109 (2013).

S. Ling, A. El-Sayed, F. Lopez-Gejo, M. B. Watkins, V. V. Afanas'ev, A. L. Shluger, A computational study of Si-H bonds as precursors for neutral E' centres in amorphous silica and at the Si/SiO2 interface, Microelectronic Engineering 109 (2013).

SL. Ling, M. B. Watkins, A. L. Shluger, Effects of Oxide Roughness at Metal Oxide Interface: MgO on Ag(001), Journal of Physical Chemistry C 117 (10) (2013).

D. V. Louzgine-Luzgin, T. Hitosugi, N. Chen, S. V. Ketov, A. L. Shluger, V. Yu. Zadorozhnyy, A. Caron, S. Gonzales, C. L. Qin, A. Inoue, Investigation of transparent magnetic material formed by selective oxidation of a metallic glass, Thin Solid Films 531 (2013).

A. Schwarz, D. Z. Gao, K. Lammle, J. Grenz, M. B. Watkins, A. L. Shluger, R. Wiesendanger, Determining Adsorption Geometry, Bonding, and Translational Pathways of a Metal-Organic Complex on an Oxide Surface: Co-Salen on NiO(001), Journal of Physical Chemistry C 117 (2) (2013).

2012

D. Z. Gao, M. B. Watkins, A. L. Shluger, Transient Mobility Mechanisms of Deposited Metal Atoms on Insulating Surfaces: Pd on MgO (100) , Journal of Physical Chemistry C 116 (27) (2012).

K. P. McKenna, M. J. Wolf, A. L. Shluger, S. Lany, A. Zunger, Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2 , Physical Review Letters 108 (12) (2012).

D. Muñoz Ramo, P. V. Sushko, A. L. Shluger Models of triplet self-trapped excitons in SiO2, HfO2, and HfSiO4 , Physical Review B 85 (2) (2012).

G. Teobaldi, E. Inami, J. Kanasaki, K. Tanimura, A. L. Shluger, Role of applied bias and tip electronic structure in the scanning tunneling microscopy imaging of highly oriented pyrolytic graphite , Physical Review B 85 (8) (2012).

T. Trevethan, M. Watkins, A. L. Shluger, Models of the interaction of metal tips with insulating surfaces, Beilstein Journal of Nanotechnology 3 (2012).

M. J. Wolf, K. P. McKenna, A. L. Shluger, Hole Trapping at Surfaces of m-ZrO2 and m-HfO2 Nanocrystals , Journal of Physical Chemistry 116 (49) (2012).

2011

G. Bersuker, D. Gilmer, D. Veksler, P. Kirsch, L. Vandelli, A. Padovani, L. Larcher, K. McKenna, A. Shluger, V. Iglesias, M. Porti, M. Nafria, Metal oxide resistive memory switching mechanism based on conductive filament properties, Journal of Applied Physics 110 (12) (2011).

C. Barth, A. S. Foster, C. R. Hentry, A. L. Shluger, Recent Trends in Surface Characterization and Chemistry with High-Resolution Scanning Force Methods, Advanced Materials 23 (4), 477-501 (2011).

J. Blumberger, F. Baletto, A. L. Shluger, 1st TYC workshop on energy materials, Physical Chemistry Chemical Physics 13 (17), 7602-7603 (2011).

A. Caron, P. Sharma, A. L. Shluger, H. J. Fecht, D. V. Louzguine-Luzguin, A. Inoue, Effect of surface oxidation on the nm-scale wear behavior of a metallic glass, Journal of Applied Physics 109 (8) (2011).

A. Caron, C. L. Qin, L. Gu, S. Gonzalez, A. L. Shluger, H-J. Fecht, D. V. Louzguine-Luzgin, A. Inoue, Structure and nano-mechanical characteristics of surface oxide layers on a metallic glass, Nanotechnology 22 (9) (2011).

K. P. McKenna, A. L. Shluger, Electron and hole trapping in polycrystalline metal oxide materials, Proceedings of the Royal Society A-Mathematical Physical and Engineering Sciences 467 (2131), 2043-2053 (2011).

K. P. Mckenna, A. L. Shluger, V. Iglesias, M. Porti, M. Nafria, M. Lanza, G. Bersuker, Grain bounday mediated leakage current in polycrystalline HfO2 films, Microelectronic Engineering 88 (7), 1272-1275 (2011).

A. S. Mysovsky, P. V. Sushko, E. A. Radzhabov, M. Reichling, A. L. Shluger, Structure and properties of oxygen centers in CaF(2) crystals from ab initio embedded cluster calculations, Physical Review B 84 (6), 064133 (2011).

D. M. Ramo, P. V. Sushko, A. L. Shluger, Models of triplet self-trapped excitons in SiO2, HfO2, and HfSiO4, Physical Review B 85 (2) (2011).

P. V. Sushko, A. L. Shluger, T. Toda, M. Hirano, H. Hosono, Models of stoichiometric and oxygen-deficient surfaces of subnanoporous 12CaO·7Al2O3, Proceedings of the Royal Society A-Mathematical Physical and Engineering Sciences 467 (2141), 2066-2083 (2011).

P. V. Sushko, A. L. Shluger, A. G. Joly, K. M. Beck, W. P. Hess, Exciton-Driven Highly Hyperthermal O-Atom Desorption from Nanostructured CaO, Journal of Physical Chemistry C 115 (3), 692-699 (2011).

G. Teobaldi, K. Laemmle, T. Trevethan, M. Watkins, A. Shwarz, R. Wiesendanger, A. L. Shluger, Chemical Resolution at Ionic Crystal Surfaces Using Dynamic Atomic Force Microscopy with Metallic Tips, Physical Review Letters 106 (21) (2011).

T. Trevethan, B. Such, T. Glatzel, S. Kawai, A. L. Shluger, E. Meyer, P de Mendoza, A. M. Echavarren, Organic Molecules Reconstruct Nanostructures on Ionic Surfaces, SMALL 7 (9), 1264-1270 (2011).

M. Watkins, M. L. Berkowitz, A. L. Shluger, Role of water in atomic resolution AFM in solutions, Physical Chemistry Chemical Physics 13 (27), 12584-12594 (2011).

Z. Wang, M. Saito, K. McKenna, L. Gu, S. Tsukimoto, A. Shluger, Y. Ikuhara, Atom-resolved imaging of ordered defect superstructures at individual grain boundaries, Nature 479 (7373), 380-383 (2011).

J. Zhang, T. Naka, S. Ohara, K. Kaneko, T. Trevethan, A. Shluger, T. Adschiri, Surface ligand assisted valence change in ceria nanocrystals, Physical Review B 84 (4) (2011).

2010

G. Bersuker, D. C. Gilmer, D. Veksler, J. Yum, H. Park, S. Lian, L. Vandelli, A. Padovani, L. Larcher, K. McKenna, A. Shluger, V. Iglesias, M. Porti, M. Nafria, W. Taylor, P. D. Kirsch, R. Jammy, 2010 International Electron Devices Meeting - Technical Digest (2010).

K. Lammle, T. Trevethan, A. Shwarz, M. Watkins, A. Shluger, R. Wiesendanger, Unambiguous Determination of the Adsorption Geometry of a Metal-Organic Complex on a Bulk Insulator, Nano Letters 10 (8), 2965-2971 (2010).

K. McKenna, T. Trevethan, A. L. Shluger, Interplay between adsorbate diffusion and electron tunneling at an insulating surface, Physical Review B 82 (8) (2010).

C. L. Pang, M. Watkins, G. Cabailh, S. Ferrero, L. T. Ngo, Q. Chen, D. S. Humphrey, A. L. Shluger, G. Thornton, Bonding of Methyl Phosphonate to TiO(2)(110), Journal of Physical Chemistry C 114 (40) 16983-16988 (2010).

B. Such, T. Trevethan, T. Glatzel, S. Kawai, L. Zimmerli, E. Meyer, A. L. Shluger, C. H. M. Amijs, P. de Mendoza, A. M. Echavarren, Functionalized Truxenes: Adsorption and Diffusion of Single Molecules on the KBr(001) Surface, ACS Nano 4 (6), 3429-3439 (2010).

M. L. Sushko, P. V. Sushko, I. V. Abarenkov, A. L. Shluger, QM/MM Method for Metal-Organic Interfaces, Journal of Computational Chemistry 31 (16), 2955-2966 (2010).

G. Teobaldi, K. Tanimura, A. L. Shluger, Structure and properties of surface and subsurface defects in graphite accounting for van der Waals and spin-polarization effects, Physical Review B 82 (17) (2010).

G. Teobaldi, H. Ohnishi, K. Tanimura, A. L. Shluger, The effect of van der Waals interactions on the properties of intrinsic defects in graphite, CARBON 48 (14), 4145-4161 (2010).

T. Trevethan, A. L. Shluger, L. Kantorovich, Modelling components of future molecular devices, Journal of Physics-Condensed Matter 22 (8) (2010).

M. Watkins, A. L. Shluger, Mechanism of Contrast Formation in Atomic Force Microscopy in Water, Physical Review Letters 105 (19) (2010).

2009

A.S. Foster, T. Trevethan, 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, Physical Review B 80 (11) (2009).

H. Hosono, K. Hayashi, K. Kajihara, P. V. Sushko, A. L. Shluger, Oxygen ion conduction in 12CaO·7Al2O3: O2− conduction mechanism and possibility of O- fast conduction, Solic State Ionics 180 (6-8), 550-555 (2009).

A. V. Kimmel, D.M. Ramo, P.V. Sushko, A. L. Shluger, M. M. Kuklja, Modeling proton transfer and polarons in a molecular crystal diamino-dinitroethylene, Physical Review B 80 (13) (2009).

A. V. Kimmel, A. L. Shluger, 7th Symposium on SiO(2), Doubly positively charged oxygen vacancies in silica glass, Advanced Dielectriece and Related Devices 355 (18-21), 1103-1106 (2009).

A. Martinez, K. Kalna, P. V. Sushko, A. L. Shluger, J. R. Barker and A. Asenov, Impact of Body-Thickness-Dependent Band Structure on Scaling of Double-Gate MOSFETs: A DFT/NEGF Study, Ieee Transactions on Nanotechnology 8 (2), 159-166 (2009).

K. McKenna, A. L. Shluger, The interaction of oxygen vacancies with grain boundaries in monoclinic HfO2, Applied Physics Letters 95 (22) (2009).

K. McKenna, A. L. Shluger, Electronic properties of defects in polycrystalline dielectric materials, Microelectronic Engineering 86 (7-9), 1751-1755 (2009).

K. McKenna, A. L. Shluger, First-principles calculations of defects near a grain boundary in MgO, Physical Review B 79 (22) (2009).

D. Munoz Ramo, A. L. Shluger and G. Bersuker, Ab initio study of charge trapping and dielectric properties of Ti-doped HfO2, Physical Review B 79 (3) (2009).

A. L. Shluger, K. P. McKenna, P. V. Sushko, D. M. Ramo, A. V. Kimmel, Modelling of electron and hole trapping in oxides, Modelling and Simulation in Materials Science and Engineering 17 (8) (2009).

M. L. Sushko and A. L. Shluger, Rough and Fine Tuning of Metal Work Function via Chemisorbed Self-Assembled Monolayers, Advanced Materials 21 (10-11), 1111-1114 (2009).

T. Trevethan, A. L. Shluger, Controlling electron transfer processes on insulating surfaces with the non-contact atomic force microscope, Nanotechnology 20 (26) (2009).

P. E. Trevisanutto, P. V. Sushko, K. M. Beck, A. G. Joly, W. P. Hess and A. L. Shluger, Excitation, Ionization, and Desorption: How Sub-Band Gap Photons Modify the Structure of Oxide Nanoparticles, Journal of Physical Chemistry C 113 (4), 1274-1279 (2009).

2008

M. Aldegunde, N. Seoane, A. J. Garcia-Loureiro, P. V. Sushko, A. L. Shluger, J. L. Gavartin, K. Kalna and A. Asenov,Atomistic mesh generation for the simulation of nanoscale metal-oxide-semiconductor field-effect transistors, Physical Review E 77 (5) (2008).

A. Asenov, A. Cathignol, B. Cheng, K. P. McKenna, A. R. Brown, A. L. Shluger, D. Chanemougame, K. Rochereau and G. Ghibaudo, Origin of the Asymmetry in the Magnitude of the Statistical Variability of n- and p-Channel Poly-Si Gate Bulk MOSFETs, Ieee Electron Device Letters 29 (8), 913-915 (2008).

K. M. Beck, A. G. Joly, O. Diwald, S. Stankic, P. E. Trevisanutto, P. V. Sushko, A. L. Shluger and W. P. Hess, Energy and site selectivity in O-atom photodesorption from nanostructured MgO, Surface Science 602 (11), 1968-1973 (2008).

L. Giordano, U. Martinez, G. Pacchioni, M. Watkins and A. L. Shluger, F and F+ Centers on MgO/Ag(100) or MgO/Mo(100) Ultrathin Films: Are They Stable?, Journal of Physical Chemistry C 112 (10), 3857-3865 (2008).

A. V. Kimmel, P. V. Sushko, A. L. Shluger and M. M. Kuklja, Effect of Molecular and Lattice Structure on Hydrogen Transfer in Molecular Crystals of Diamino-dinitroethylene and Triamino-trinitrobenzene, Journal of Physical Chemistry A 112 (19), 4496-4500 (2008).

K. P. McKenna and A. L. Shluger, Electron-trapping polycrystalline materials with negative electron affinity, Nature Materials 7 (11), 859-862 (2008).

T. Nomura, S. W. Kim, Y. Kamihara, M. Hirano, P. V. Sushko, K. Kato, M. Takata, A. L. Shluger and H. Hosono, Crystallographic phase transition and high-Tc superconductivity in LaFeAsO:F, Superconductor Science & Technology 21 (12) (2008).

D. M. Ramo, P. V. Sushko, J. L. Gavartin and A. L. Shluger, Oxygen vacancies in cubic ZrO2 nanocrystals studied by an ab initio embedded cluster method, Physical Review B 78 (23) (2008).

M. L. Sushko, J. H. Harding, A. L. Shluger, R. A. McKendry and M. Watari, Physics of Nanomechanical Biosensing on Cantilever Arrays, Advanced Materials 20 (20), 3848-+ (2008).

M. L. Sushko, A. Kalampokidis, A. Y. Gal and A. L. Shluger, Israel Journal of Chemistry 48 (2), 99-106 (2008).

M. L. Sushko and A. L. Shluger, Intramolecular Dipole Coupling and Depolarization in Self-Assembled Monolayers, Advanced Functional Materials 18 (15), 2228-2236 (2008).

P. V. Sushko, A. L. Shluger, M. Hirano and H. Hosono, Mechanism of phase transitions and electronic density of states in LaFeAsO(1-x)F(x) and SmFeAsO(1-x)F(x) from ab initio density functional calculations, Physical Review B 78 (17) (2008).

T. Trevethan and A. L. Shluger, Modeling the Diffusive Motion of Large Organic Molecules on Insulating Surfaces, Journal of Physical Chemistry C 112 (49), 19577-19583 (2008).

M. Watkins, T. Trevethan, M. L. Sushko and A. L. Shluger, Designing Molecular Architecture to Control Diffusion and Adsorption on Insulating Surfaces, Journal of Physical Chemistry C 112 (11), 4226-4231 (2008).

2007

L. Giordano, P. V. Sushko, G. Pacchioni and A. L. Shluger, Electron Trapping at Point Defects on Hydroxylated Silica Surfaces, Physical Review Letters 99 (13) (2007).

L. Giordano, P. V. Sushko, G. Pacchioni and A. L. Shluger, Physical Review B 75 (2) (2007).

K. Hayashi, P. V. Sushko, D. M. Ramo, A. L. Shluger, S. Watauchi, I. Tanaka, S. Matsuishi, M. Hirano and H. Hosono, Journal of Physical Chemistry B 111 (8), 1946-1956 (2007).

A. V. Kimmel, P. V. Sushko, A. L. Shluger and M. M. Kuklja, Effect of charged and excited states on the decomposition of 1,1-diamino-2,2-dinitroethylene molecules, Journal of Chemical Physics 126 (23) (2007).

K. P. McKenna and A. L. Shluger, Shaping the Morphology of Gold Nanoparticles by CO Adsorption, Journal of Physical Chemistry C 111 (51), 18848-18852 (2007).

K. P. McKenna, P. V. Sushko and A. L. Shluger, Dynamics of low-coordinated surface atoms on gold nanocrystallites, Journal of Chemical Physics 126 (15) (2007).

K. P. McKenna, P. V. Sushko and A. L. Shluger, , Inside Powders: A Theoretical Model of Interfaces between MgO Nanocrystallites, Journal of the American Chemical Society 129 (27), 8600-8608 (2007).

K. P. McKenna, P. V. Sushko and A. L. Shluger, Journal of Physical Chemistry C 111 (7), 2823-2826 (2007).

M. Muller, S. Stankic, O. Diwald, E. Knozinger, P. V. Sushko, P. E. Trevisanutto and A. L. Shluger, Effect of Protons on the Optical Properties of Oxide Nanostructures, Journal of the American Chemical Society 129 (41), 12491-12496 (2007).

D. M. Ramo, J. L. Gavartin, A. L. Shluger and G. Bersuker, Spectroscopic properties of oxygen vacancies in monoclinic HfO2 calculated with periodic and embedded cluster density functional theory, Physical Review B 75 (20) (2007).

D. M. Ramo, J. L. Gavartin, A. L. Shluger and G. Bersuker, Intrinsic and defect-assisted trapping of electrons and holes in HfO2: an ab initio study, Microelectronic Engineering 85 (9-10) 2362-2365 (2007).

D. M. Ramo, A. L. Shluger, J. L. Gavartin and G. Bersuker, Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic HfO2,c Physical Review Letters 99 (15) (2007).

A. L. Shluger and M. Trevethan, Microscopy: Atomic fingerprinting, Nature 446 (34-35) (2007).

M. L. Sushko and A. L. Shluger, Dipole-Dipole Interactions and the Structure of Self-Assembled Monolayers, Journal of Physical Chemistry B 111 (16), 4019-4025 (2007).

P. V. Sushko and A. L. Shluger, Electronic structure of insulator-confined ultra-thin Si channels, Microelectronic Engineering 84 (9-10), 2043-2046 (2007).

P. V. Sushko, A. L. Shluger, M. Hirano and H. Hosono, Journal of the American Chemical Society 129 (4), 942-951 (2007).

T. Trevethan and A. L. Shluger, Building Blocks for Molecular Devices: Organic Molecules on the MgO(001) Surface, Journal of Physical Chemistry C 111 (42), 15375-15381 (2007).

T. Trevethan, M. Watkins, L. N. Kantorovich and A. L. Shluger, Physical Review Letters 98 (2) (2007).

T. Trevethan, M. Watkins, A. L. Shluger, J. Polesel-Maris, S. Gauthier and L. N. Kantorovich, A comparison of dynamic atomic force microscope set-ups for performing atomic scale manipulation experiments, Nanotechnology 18 (34) (2007).

M. B. Watkins, A. S. Foster and A. L. Shluger, Hydrogen Cycle on CeO2(111) Surfaces: Density Functional Theory Calculations, Journal of Physical Chemistry C 111 (42), 15337-15341 (2007).

M. Watkins, T. Trevethan, A. L. Shluger and L. N. Kantorovich, Dynamical processes at oxide surfaces studied with the virtual atomic force microscope, Physical Review B 76 (24) (2007).


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