Atomic site-specific theory of H on {gamma}U surface

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Description

This effort is a fundamental study of local chemical, electronic and physical behavior of metal and metal oxides as exposed to corrosive gases such as hydrogen and water vapor. The study benefits from state-of-art surface science experimental tools, such as scanning tunneling and atomic force microscopies (STM/AFM), photoelectron emission microscopy (PEEM), temperature programmed desorption (TPD) and modulated molecular beam mass spectrometry (MMBMS), to provide detailed knowledge of how, why and where a chemical reaction initiates and subsequently progresses with time, and theoretical/computational methods at the atomistic scale. The theoretical/computational component reported here consists of the first-principles calculation of the electronic ... continued below

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6 p.

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Gonis, A. January 16, 1998.

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This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this report can be viewed below.

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Description

This effort is a fundamental study of local chemical, electronic and physical behavior of metal and metal oxides as exposed to corrosive gases such as hydrogen and water vapor. The study benefits from state-of-art surface science experimental tools, such as scanning tunneling and atomic force microscopies (STM/AFM), photoelectron emission microscopy (PEEM), temperature programmed desorption (TPD) and modulated molecular beam mass spectrometry (MMBMS), to provide detailed knowledge of how, why and where a chemical reaction initiates and subsequently progresses with time, and theoretical/computational methods at the atomistic scale. The theoretical/computational component reported here consists of the first-principles calculation of the electronic structure of U surfaces exposed to H attack The calculations were designed to shed light on the energetic of various configurations of H interstitial impurities on the surface or in the substrate of U bcc metal. Predictions as to the preference of H to occupy surface or substrate interstitial positions can be made on the basis of the configuration with the lowest ground-state total energy.

Physical Description

6 p.

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OSTI as DE98054681

Other: FDE: PDF; PL:

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  • Other Information: PBD: 16 Jan 1998

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  • Other: DE98054681
  • Report No.: UCRL-ID--129149
  • Grant Number: W-7405-ENG-48
  • DOI: 10.2172/303920 | External Link
  • Office of Scientific & Technical Information Report Number: 303920
  • Archival Resource Key: ark:/67531/metadc688118

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  • January 16, 1998

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  • July 25, 2015, 2:20 a.m.

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  • April 6, 2017, 5:49 p.m.

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Gonis, A. Atomic site-specific theory of H on {gamma}U surface, report, January 16, 1998; California. (digital.library.unt.edu/ark:/67531/metadc688118/: accessed September 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.