Electronic properties and reactivity of simulated Fe(3+) and Cr(3+) substituted α-Al(2)O(3) (0001) surface.

ABSTRACT: Metal oxide based minerals naturally contain transition metal impurities isomorphically substituted into the structure that can alter the structural and electronic properties as well as the reactivity of these metal oxides. Natural α-Al(2)O(3) (corundum) can contain up to 9.17% (w/w) Fe(2)O(3) and 1.81% (w/w) of Cr(2)O(3.) Here we report on changes in the structural and electronic properties of undoped and doped α-Al(2)O(3) (0001) surfaces using periodic density functional theory (DFT) methods with spin unrestricted B3LYP functional and a local atomic basis set. Both structural and electronic properties are altered upon doping. Implications for doping effects on photochemical processes are discussed.As metal oxides are major components of the environment, including atmospheric mineral aero

SUBMITTER: Baltrusaitis J 

PROVIDER: S-EPMC3568980 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature