Journal of Chemistry / 2015 / Article / Fig 1

Research Article

Near Surface Stoichiometry in UO2: A Density Functional Theory Study

Figure 1

The slab structure of (a) pristine in the direction perpendicular to the (110) surface, in which each layer is the stoichiometric UO2; (b) O vacancy on the defective (110) plane corresponding to UO1.833; and (c) O interstitial on the defective (110) plane corresponding to UO2.167. O atoms are shown in red color, U atoms in grey, and defects in green. The bottommost fixed bilayer is marked as layer of 0 and 1.
(a)
(b)
(c)

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