化学吸附
吸附
密度泛函理论
微扰理论(量子力学)
材料科学
格子(音乐)
曲面(拓扑)
统计物理学
化学物理
热力学
计算化学
物理
量子力学
化学
物理化学
数学
几何学
声学
作者
Laurids Schimka,Judith Harl,Alessandro Stroppa,Andreas Grüneis,Martijn Marsman,Florian Mittendorfer,Georg Kresse
出处
期刊:Nature Materials
[Springer Nature]
日期:2010-09-01
卷期号:9 (9): 741-744
被引量:438
摘要
Kohn-Sham density functional theory is the workhorse computational method in materials and surface science. Unfortunately, most semilocal density functionals predict surfaces to be more stable than they are experimentally. Naively, we would expect that consequently adsorption energies on surfaces are too small as well, but the contrary is often found: chemisorption energies are usually overestimated. Modifying the functional improves either the adsorption energy or the surface energy but always worsens the other aspect. This suggests that semilocal density functionals possess a fundamental flaw that is difficult to cure, and alternative methods are urgently needed. Here we show that a computationally fairly efficient many-electron approach, the random phase approximation to the correlation energy, resolves this dilemma and yields at the same time excellent lattice constants, surface energies and adsorption energies for carbon monoxide and benzene on transition-metal surfaces.
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