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[×ÊÔ´] Oxygen_vacancy_formation_for_transient_structures.pdf

Ab initio embedded-cluster calculations have been performed for the CeO2110 surface using
temperature induced structures from molecular dynamics MD snapshots. As a first step towards
understanding how temperature induced distortions of the surface structure influence the surface
oxygen reactivity, the energy cost of removing an O atom from the surface was calculated for 41
snapshots from the MD simulation at 300 K. The quantum mechanical embedded-cluster
calculations show that already at 300 K the dynamics causes significant fluctuations root mean
square of 0.37 eV in the O vacancy formation energy Evac while the distribution of the two excess
electrons associated with the vacancy is virtually unaffected by the surface dynamics and remains
localized on the two Ce ions close to the vacancy. It is also found that the quantum mechanical Evac
fluctuations can be reproduced by oxygen vacancy calculations using only the relaxed shell-model
force field FF itself and the MD geometries. Using the FF as the interaction model, the effect of
raising the temperature to 750 K and the effect of doping with Ca were investigated for the oxygen
vacancy formation
It is a good paper for computational materal major!
Hope like it!
http://rs155l3.rapidshare.com/cg ... =352603312674531448

[ Last edited by xhyu on 2007-10-21 at 22:39 ]
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