Journal
SURFACE SCIENCE
Volume 468, Issue 1-3, Pages L851-L855Publisher
ELSEVIER
DOI: 10.1016/S0039-6028(00)00794-9
Keywords
ab initio quantum chemical methods and calculations; computer simulations; density functional calculations; insulating surfaces; low index single crystal surfaces; surface relaxation and reconstruction; zinc oxide
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The structure of the ZnO(11 (2) over bar0) surface has been determined using ab-initio all-electron total energy calculations, employing local basis sets based on Gaussian functions, and a hybrid density functional treatment of the electron exchange and correlation (B3LYP). The surface undergoes a very small amount of relaxation, leaving the ions in basically bulk-terminated positions. The cleavage energy of the (11 (2) over bar0) surface is found to be higher than that of the (10 (1) over bar0) surface and very close to that observed for the polar (0001)/(000 (1) over bar) surfaces. (C) 2000 Elsevier Science B.V. All rights reserved.
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