A. Wander et Nm. Harrison, The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(000(1)over-bar, J CHEM PHYS, 115(5), 2001, pp. 2312-2316
Recently, a new mechanism for the stabilization of the polar surfaces of Zn
O has been proposed. This mechanism involves the transfer of electrons betw
een the (0001) and (000 (1) over bar) surface. In the current study an alte
rnative mechanism involving the adsorption of water onto the polar surfaces
has been investigated using ab initio all electron, hybrid density-functio
nal theory. On the basis of the current study, such a stabilization mechani
sm can be ruled out at low-temperatures and low-partial pressure of water.
In addition, we present evidence that the ZnO(000 (1) over bar)-O surface m
ay be a gas sensor for hydrogen. (C) 2001 American Institute of Physics.