Publications of the Heterogeneous Catalysis Group, 2005

M. Schrier, S. Teren, L. Belcher, J. R. Regalbuto, and J. T. Miller, ‘The Nature of "Over-exchanged’ Copper and Platinum on Zeolites," Nanotechnology 16, 582-591 (2005)

J. R. Regalbuto, J. T. Miller, and A. J. Kropf, "An Evaluation of Pt Sulfite Acid (PSA) as a Precursor for Supported Pt Catalysts," Preprints of the American Chemical Society, Fuel Chemistry Division 50(1), 303-305 (2005)

J. R. Regalbuto, J. T. Miller, and A. J. Kropf, "X-ray Absorption Methods for the Molecular Characterization of Catalyst Synthesis," Preprints of the American Chemical Society, Fuel Chemistry Division 50(1), 174-177 (2005)

E. Bus, J. T. Miller, and J. A. van Bokhoven, "Hydrogen Chemisorption on Al₂O₃-Supported Gold Catalysts," Journal of Physical Chemistry B 109, 14581-14587 (2005)

J. Y. Yang, J. D. Henao, C. Costello, M. C. Kung, H. H. Kung, J. T. Miller, A. J. Kropf, J.-G. Kim, J. R.  Regalbuto, J.-G. Kim, M. Bore, H. N. Pham, A. K. Dayte, J. D. Laeger, and K. Kharas, “Understanding Preparation Variables in the Synthesis of Au/Al₂O₃ using EXAFS and Electron Microscopy,” Applied Catalysis A: Gen. 291, 73-84 (2005)

F. J. Gracia, S. Guerrero, E. E. Wolf, J. T. Miller, and A. J. Kropf, “Kinetics, Operando FTIR and Controlled Atmosphere EXAFS Study of the Effect of Sulfur on Pt-Supported Catalysts during Oxidation Reactions,” Journal of Catalysis 233, 372-387 (2005)

C.E. Ramachandran, B. A. Williams, J. A. van Bokhoven, and J. T. Miller, “Observation of a Compensation Relation for n-Hexane Adsorption in Zeolites with Different Structures,” Journal of Catalysis 233, 100-108 (2005)

J. H. Yang, J. D. Henao, M. C. Raphulu, Y. Wang, T. Caputo, A. J. Groszek, M. C. Kung, M. S. Scurrell, J. T. Miller, and H. H. Kung, “Activation of Au/TiO₂ Catalyst for CO Oxidation,” Journal of Physical Chemistry B, 109, 10319-10326 (2005)

M. K. Oudenhuijzen, J. A. van Bokhoven, J. T. Miller, D. E. Ramaker, and D. C. Koningsberger, "Three-site Model for Hydrogen Adsorption on Supported Platinum Particles: Influence of the Support Ionicity and Particle Size on the Hydrogen Coverage," Journal of the American Chemical Society 127, 1530-1540 (2005)

N. M. Dimitrijevic, T. Rajh, S. P. Ahrenkiel, J. M. Nedeljkovic, O. I. Micic, and A. J. Nozik, “Charge Separation in Heterostructures of InP Nanocrystals with Metal Particles,” Journal of Physical Chemistry B 109, 18243-18249 (2005)

Z. V. Saponjic, N. M. Dimitrijevic, D. M. Tiede, J. A. Goshe, X. Zuo, L. X. Chen, A. S. Barnard, P. Zapol, L. Curtiss,and T. Rajh, “Shaping Nanometer-Scale Architecture Through Surface Chemistry,” Advanced Materials 17, 965-971 (2005)

N. M. Dimitrijevic, Z. V. Saponjic, B. M. Rabatic, and T. Rajh, “Assembly and Charge Transfer in Hybrid TiO₂ Architectures Using Biotin – Avidin as a Connector,” Journal of the American Chemical Society, Communication 127, 1344-1345 (2005)

J. Wang and J. Jellinek, “Infrared Spectra of V_nBz_n+1 Sandwich Clusters:  A Theoretical Study of Size Evolution,” Journal of Physical Chemistry A 109, 10180-10182 (2005)

J. Jellinek and P. H. Acioli, “Computational Electron Spectroscopy – Application to Magnesium Clusters,” Lecture Series in Computer and Computational Sciences, Vol. 3, G. Maroulis and T. Simos, Eds., Brill, Leiden, 2005, pp. 59-74

J. Wang, J. Jellinek, J. Zhao, Z. Chen, R. B. King, and P. v. R. Schleyer,” Hollow Cages versus Space-Filled Structures for Medium-Sized Gold Clusters:  the Spherical Aromaticity of the Au₅₀ Cage,” Journal of Physical Chemistry A 109, 9265-9269 (2005)

J. C. Idrobo, S. Ogut, and J. Jellinek, “Size Dependence of the Static Polarizabilities and Adsorption Spectra of Ag_n (n-2-8) Clusters,” Physical Review B 72, 085445(1-8) 2005

J. Jellinek, Review of the Book “Energy Landscapes:  With Applications to Clusters, Biomolecules and Glasses,” by D. Wales, Cambridge University Press, New York, 2004 (681 pp.), Physics Today 58, 63-64 (2005)

J. Zhao, J. Wang, J. Jellinek, S. Yoo, and X. C. Zeng, “Stuffed Fullerene Structures for Medium-Sized Silicon Clusters,” European Physical Journal D 34, 35-37 (2005)

C. D. Paola, F. A. Gianturco, D. Lopez-Duran, M. P. de Lara-Castells, G. Delgado-Barrio, P. Villarreal, and J. Jellinek, “Br₂(X) Microsolvation in Helium Clusters:  Effect of the Interaction of the Quantum Solvent Density Distribution, Physical Chemistry Chemical Physics 6, 1-10 (2005)

M. P. de Lara-Castells, D. Lopez-Duran, G. Delgado-Barrio, P. Villarreal, C. D. Paola, F. A. Gianturco, and J. Jellinek, “Energetics and Density Distribution of (⁴He)_N Clusters Doped with Br₂(X):  A Haratree-Like Approach,” Physical Review A 71, 033203 (2005)

M. Boyukata, Z. B. Guvenc, S. Ozcelik, P. Durmus, and J. Jellinek, “Reaction Dynamics of Ni_n (n=19 and 20) with D₂:  Dependence on Cluster Size, Temperature, and Initial Rovibrational State of the Molecule,” International Journal of Modern Physics C 16, 295-308 (2005)

J. Wang, P. H. Acioli, and J. Jellinek, “Structure and Magnetism of V_nBz_n+1 Sandwich Clusters,” Journal of the American Chemical Society 127, 2812-2813 (2005)

C. L. Marshall, M. K. Neylon, M. J. Castagnola, and A. J. Kropf, “In situ X-ray Absorption Spectroscopy of Catalysts,” Preprints of Symposia - American Chemical Society, Division of Fuel Chemistry 50 (1), 178-180 (2005)

N. B. Castagnola, A. J. Kropf, and C. L. Marshall, “Studies of Cu-ZSM-5 by X-ray Absorption Spectroscopy and its Application for the Oxidation of Benzene to Phenol by Air,” Applied Catalysis, A: General 290 (1-2), 110-122 (2005)

K. A. Carrado, C. Song, J. H. Kim, N. Castagnola, R. Fernandez-Saavedra, C. L. Marshall, and M. M. Schwartz, “HDS & Deep HDS Activity of Co/Mo/S-Mesostructured Synthetic Clays,” Preprints of Symposia - American Chemical Society, Division of Fuel Chemistry 50 (1), 344-347 (2005)

L. A. Curtiss, P. C. Redfern, and K. Raghavachari, “Assessment of Gaussian-3 and Density-Functional Theories on the G3/05 Test Set of Experimental Energies,” Journal of Chemical Physics 123, 124107 (2005)

L. A. Curtiss, K. Raghavachari, and P.C. Redfern, “New Assessments of Quantum Chemical Methods Using G2 Test Sets,” Abstracts of Papers of the American Chemical Society 229, U797-U797 273-COMP Part 1, March 13 2005

Y. H. Duan, J. W. Halley, L. Curtiss, and P. Redfern, “Mechanisms of Lithium Transport in Amorphous Polyethylene Oxide,” Journal of Chemical Physics 122 (5), Article No. 054702 February 1, 2005

L. X. Chen, G. B. Shaw, D. M. Tiede, X. B. Zuo, P. Zapol, P. C. Redfern, L. A. Curtiss, T. Sooksimuang, and B. K. Mandal, “Excited State Dynamics and Structures of Functionalized Phthalocyanines. 1. Self-Regulated Assembly of Zinc Helicenocyanine,” Journal of Physical Chemistry B 109 (35), 16598-16609 (2005)

L. A. Curtiss, P. Zapol, M. Sternberg, P. C. Redfern, D. A. Horner, and D. M. Gruen, “Synthesis, Properties, and Applications of Ultrananocrystalline Diamond,” Proceedings of the NATO Workshop on UltraNanoCrystalline Diamond, St. Petersburg, Russia, Junf 7-10, 2004, pp. 39-47

M. Sternberg, D. A. Horner, P. C. Redfern, P. Zapol, and L. A. Curtiss, “Theoretical Studies of CN and C₂ Addition to a (100)-(2x1) Diamond Surface:  Nanocrystalline Diamond Growth Mechanisms,” Journal of Computational and Theoretical Nanoscience 2, 1-7 (2005)

B. Lee, S. Seifert, S. J. Riley, G.Y. Tikhonov, N. Tomczyk, S. Vajda, and R. E. Winans, “Anomalous Grazing Incidence Small-Angle X-ray Scattering Studies of Platinum Nanoparticles formed by Cluster Deposition,” Journal of Chemical Physics 123, 074701 (2005)

L. D. Socaciu-Siebert, J. Hagen, J. Le Roux, D. Popolan, M. Vaida, S. Vajda, T. M. Bernhardt, and L. Wöste, “Ultrafast Nuclear Dynamics Induced by Photodetachment of Ag2- and Ag2O2-: Oxygen Desorption from a Molecular Silver Surface,” Physical Chemistry Chemical Physics 7, 2706 (2005)