Jerry L Whitten

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True n-type doping of titanium oxide without formation of midgap states would expand the use of metal oxides for charge-based devices. We demonstrate that plasma-assisted fluorine insertion passivates defect states and that fluorine acts as an n-type donor in titanium oxide. This enabled us to modify the Fermi level and transport properties of titanium(More)
Density functional theory calculations have been employed to determine optimized geometries for different (Cu2O)n clusters for n = 1 to 6, 12 and 18. The results show the formation of (Cu2O)n rings for n ≥ 2, while (Cu2O)n nanobarrels have been determined for n = 12 and for n = 18. Adsorption of H2O on the (Cu2O)n clusters occurs preferentially by(More)
This article addresses differences between the electronic structure of: ~i! alternative high-k transition metal ~TM! rare earth dielectrics and ~ii! SiO2 and Si oxynitride alloys by presenting a systematic x-ray absorption spectroscopy study of transitions between TM n p-core states and TM metal n 112d and n12 s antibonding/conduction band states ~n52, 3,(More)
X-ray absorption spectroscopy (XAS) is used to study band edge electronic structure of hightransition metal (TM) and trivalent lanthanide rare earth (RE) oxide gate dielectrics. The lowest conduction band d -states in TiO2, ZrO2 and HfO2 are correlated with: 1) features in the O K1 edge, and 2) transitions from occupied Ti 2p, Zr 3p and Hf 4p states to(More)
The low-lying excited electronic states of a (Ti(6)O(12))(3) nanotube are investigated using ab initio self-consistent field configuration interaction theory. The transition energies and moments are calculated and the nature of the orbitals involved is discussed. Transitions correspond to an excitation from an O(2p) to a nearby Ti(3d) orbital and(More)
The photochemistry of a solvated hydronium ion near a silver surface is investigated using ab initio self-consistent field and configuration interaction theory. Photoinduced electron attachment can occur at energies in the range of 1.1-1.2 eV depending upon the initial orientation of the hydronium relative to the silver surface. Rearrangement of solvating(More)
Theoretical studies of CO adsorption on a two-layer Ag(100) film and on a two-layer Ag film on a MgO(100) support are reported. Ab initio calculations are carried at the configuration interaction level of theory using embedding methods to treat the metal-adsorbate region and the extended ionic solid. The metal overlayer is considered in two different(More)
Transition metal silicates, (ZrO2)x(SiO2)1 x, have dielectric constants k > 10 that make them attractive for advanced Si devices. Band offset energies relative to Si are an important factor in determining tunneling leakage current, and internal photoemission. Studies by X-ray photoelectron spectroscopy (XPS), Auger electron spectroscopy (AES) and X-ray(More)
Configuration interaction calculations of the ground and excited states of the H2CO molecule adsorbed on the Ag(111) surface have been carried out to study the photoinduced dissociation process leading to polymerization of formaldehyde. The metal-adsorbate system has been described by the embedded cluster and multireference configuration interaction(More)
Theoretical electronic structure calculations are reported for the dissociation of water adsorbed on a 31-atom silver cluster, Ag31, and subsequent transfer of a H to a second Ag31 cluster leaving OH on the first cluster. Both ground and excited electronic state processes are considered for two choices of Ag cluster separation, 6.35 and 7.94 A, on the basis(More)