• DocumentCode
    1560475
  • Title

    The effect of network topology on proton trapping in amorphous SiO 2

  • Author

    Pineda, Andrew C. ; Karna, Shashi P. ; Kurtz, Henry A. ; Shedd, Walter M. ; Pugh, Robert D.

  • Author_Institution
    Albuquerque High Performance Comput. Center, New Mexico Univ., Albuquerque, NM, USA
  • Volume
    48
  • Issue
    6
  • fYear
    2001
  • fDate
    12/1/2001 12:00:00 AM
  • Firstpage
    2081
  • Lastpage
    2085
  • Abstract
    We report the results of first-principles quantum chemical calculations of the interactions of H/H+ with oxide ring structures of varying sizes. The calculations suggest that the binding and stability of protons in amorphous SiO2 depend upon the topology of the interacting network. A neutral hydrogen atom, H0 , does not bind to bridging O atoms in the rings, but may occupy voids within larger rings
  • Keywords
    amorphous state; proton effects; quantum chemistry; silicon compounds; H/H+ interaction; SiO2:H; amorphous SiO2; first-principles quantum chemical model; network topology; neutral hydrogen atom; oxide ring structure; proton binding; proton stability; proton trapping; void; Amorphous materials; Annealing; Atomic measurements; Chemistry; Hydrogen; Intelligent networks; Lattices; Network topology; Physics; Protons;
  • fLanguage
    English
  • Journal_Title
    Nuclear Science, IEEE Transactions on
  • Publisher
    ieee
  • ISSN
    0018-9499
  • Type

    jour

  • DOI
    10.1109/23.983176
  • Filename
    983176
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=1560475