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
fDate :
12/1/2001 12:00:00 AM
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;
Journal_Title :
Nuclear Science, IEEE Transactions on
