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1. Structure and stability of hydrated ß-MnO2 surfaces
Published: 5/9/2012
Authors: Gloria Ann Oxford, Anne Marie Chaka
Abstract: Hydration of the β-MnO2 (110), (100), and (101) surfaces is investigated using a combination of periodic density functional theory and ab initio thermodynamics. Fully hydrated surfaces are found to be significantly more stable than the stoichio ...

2. 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 ...

3. Simulation approaches for studying the conductance behavior of gold nanowires during tensile deformation.
Published: 9/30/2011
Authors: Francesca M Tavazza, Lyle E Levine, Anne Marie Chaka
Abstract: Under tensile deformation, gold nanowires thin progressively through a series of metastable ordered structures down to a single atom chain. The conductance of these 1D, 2D or 3D evolving self-ordered atomic structures are examined and used as test c ...

4. 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 ...

5. First Principles Calculations of Clean, Oxidized, and Reduced beta-MnO2 Surfaces
Published: 9/1/2011
Authors: Gloria Ann Oxford, Anne Marie Chaka
Abstract: Stoichiometric and defective terminations of the β-MnO2 (110), (100), and (101) surfaces are investigated as a function of oxygen partial pressure and temperature using ab initio thermodynamics. In agreement with studies on other rutile-type min ...

6. The sixth industrial fluid properties simulation challenge
Published: 7/28/2011
Authors: F Case, Anne Marie Chaka, Jonathan D Moore, Raymond Dale Mountain, Richard Ross, Vincent K Shen, Eric A. Stahlberg
Abstract: The sixth industrial fluid properties simulation challenge was held in 2010. The contestants were challenged to predict mutual solubility in liquid-liquid equilibria (LLE) for the PROGLYDE DMM + water system at various temperatures and atmospheric pr ...

7. Structural changes during the formation of gold single atom chains: stability criteria and electronic structure
Published: 6/17/2010
Authors: Francesca M Tavazza, Lyle E Levine, Anne Marie Chaka
Abstract: Under tensile deformation, Au nanowires (NWs) elongate to form single atom chains via a series of intermediate structural transformations. These intermediate structures are investigated using semistatic density functional theory (DFT), with particu ...

8. 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 ...

9. 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 ...

10. Molecular-level understanding of environmental interfaces using density functional theory modeling
Published: 2/22/2010
Authors: Sara E. Mason, Anne Marie Chaka, Thomas P. Trainor, Christopher Iceman
Abstract: The ability to apply existing density functional theory-based modeling techniques to timely research problems in environmental chemistry is demonstrated by an {\em ab initio} thermodynamics investigation of stable hydrated oxide surface models and a ...

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