期刊
SURFACE SCIENCE
卷 520, 期 1-2, 页码 L611-L618出版社
ELSEVIER
DOI: 10.1016/S0039-6028(02)02209-4
关键词
density functional calculations; jellium models; adhesion; surface energy; palladium; aluminum oxide
Starting with density functional theory (DFT) results, we correct surface energies using a jellium. model as applied to surface electron densities obtained from the first principles calculations. We apply these results to the computed work of adhesion for Pd(111) to alpha-Al2O3 (0001). Here polarization bonding dominates at the interface and is well described by DFT, but the surface energies of both the metal and the oxide have substantial errors due to electron self-exchange and self-correlation. We show that this correction is quite large for the generalized gradient approximation (GGA), thus explaining the difference between GGA results for metal/metal-oxide binding and those obtained by the local density approximation, where an accidental cancellation in errors produces better agreement with experiment. After the corrections, both methods produce results that are within the experimental error bars. (C) 2002 Published by Elsevier Science B.V.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据