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1. Pb(II) Adsorption on Isostructural Hydrated Alumina and Hematite (0001) Sur faces: A DFT Study
Published: 1/20/2009
Authors: Sara E. Mason, Christopher R. Iceman, Kunaljeet Tanwar, Thomas P. Trainor, Anne Marie Chaka
Abstract: The persistence of lead (Pb) in contaminated topsoil is ranked as one of the most serious environmental issues in the U.S. and other countries. Adsorption of Pb at the aqueous interface of nanoscale metal oxide and metal (oxy)hydroxide particles is ...

2. A Hybrid, Quantum-Classical Approach for the Computation of Dislocation Properties in Real Materials: Method, Limitations and Applications
Published: Date unknown
Authors: Francesca M Tavazza, Lyle E Levine, Anne Marie Chaka
Abstract: In this work we introduce a hybrid ab initio-classical simulation methodology designed to incorporate the chemistry into the description of phenomena that, intrinsically, require very large systems to be properly described. This hybrid approach allo ...

3. An Ultra-Stable Platform for the Study of Single-Atom Chains
Published: 5/16/2010
Authors: Douglas T Smith, Jon Robert Pratt, Francesca M Tavazza, Lyle E Levine, Anne Marie Chaka
Abstract: We describe a surface probe instrument capable of sustaining single-atomic-bond junctions in the electronic quantum-conduction regime for tens of minutes, and present results for Au junctions that can be locked stably in n = 1 and n = 2 quantum con ...

4. Atomistic Insights into Disclocation Dynamics in Metal Forming
Published: Date unknown
Authors: Francesca M Tavazza, Anne Marie Chaka, Lyle E Levine
Abstract: Almost all of the mechanical behavior changes that occur during plastic deformation result from the evolution of dislocation structures. Statistical models, like strain percolation theory, have been developed to understand the transport of dislocati ...

5. Chemical, Magnetic and Charge Ordering in the System Hematite-Ilmenite, Fe2O3-FeTiO3
Published: 1/17/2005
Authors: Benjamin P Burton, Anne Marie Chaka, D J Singh

6. Crystal Asymmetry Induces Single-Atom Chain Formation in Gold Nanowires
Published: Date unknown
Authors: Francesca M Tavazza, A Hasmy, Lyle E Levine, Anne Marie Chaka, Luis Cipriano Rincon, M Marquez, Carlos A Gonzalez
Abstract: We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires along the [110] crystal orientation. We determined that the chain fo ...

7. Density Functional Theory Study of the Clean and Hydrated Hematite (1 102) Surfaces
Published: Date unknown
Authors: Cynthia S Lo, Kunaljeet Tanwar, Anne Marie Chaka, Thomas P. Trainor
Abstract: The structures of the clean and hydrated hematite alpha-Fe2O3 (1-102) surfaces were investigated using density functional theory, and the free energies of the surfaces in chemical equilibrium with water were calculated as a function of temperature an ...

8. Density functional theory study of clean, hydrated, and defective alumina (1-102) surfaces
Published: 4/1/2010
Authors: Sara E. Mason, Christopher R. Iceman, Thomas P. Trainor, Anne Marie Chaka
Abstract: We report an ab initio thermodynamic analysis of the a-Al2O3 (1-102) surface aimed at understanding the experimentally observed terminations over a range of surface preparation conditions, as well as a novel stoichiometric model for the (2x1) surface ...

9. Density functional theory study of the gamma-MnOOH (010) surface: Response to oxygen and water partial pressures
Published: 11/15/2011
Authors: Gloria Ann Oxford, Anne Marie Chaka
Abstract: Ab initio thermodynamics was combined with density functional theory calculations to identify stable gamma-MnOOH (010) surface terminations in response to varying oxygen and water partial pressures. Within the range of accessible oxygen chemical po ...

10. Electron Transport in Gold Nanowires: Stable 1-, 2- and 3-Dimensional Atomic Structures and Non-Integer Conduction States
Published: 9/14/2011
Authors: Francesca M Tavazza, Douglas T Smith, Lyle E Levine, Jon Robert Pratt, Anne Marie Chaka
Abstract: Experimental conductivity measurements made during highly stable tensile deformation of Au nanowires show a rich variety of behaviors, including non-integer quantum conductance plateaus, transitions and slopes. Using tight binding conductance cal ...

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