期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 114, 期 44, 页码 E9188-E9196出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1713320114
关键词
metallic surfaces; density functional theory; van der Waals interaction
资金
- Department of Energy Basic Energy Sciences [DESC0010499]
- NSF Division of Materials Research [DMR-1553022]
- National Science Foundation (NSF) [DMR-1305135, DMR-1607868]
- Center for the Computational Design of Functional Layered Materials, an Energy Frontier Research Center - US Department of Energy (DOE), Office of Sciences, Basic Energy Sciences [DE-SC0012575]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1607868] Funding Source: National Science Foundation
We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, A g, Pt, and Au. We interpret the surface energy from liquid metal measurements as the mean of the solid-state surface energies over these three lowest-index crystal faces. We compare experimental (and random phase approximation) reference values to those of a family of nonempirical semilocal density functionals, from the basic local density approximation (LDA) to our most advanced general purpose meta-generalized gradient approximation, strongly constrained and appropriately normed (SCAN). The closest agreement is achieved by the simplest density functional LDA, and by the most sophisticated one, SCAN+rVV10 (Vydrov-Van Voorhis 2010). The long-range van der Waals interaction, incorporated through rVV10, increases the surface energies by about 10%, and increases the work functions by about 3%. LDA works for metal surfaces through two known error cancellations. The Perdew-Burke-Ernzerhof generalized gradient approximation tends to underestimate both surface energies (by about 24% ) and work functions (by about 4% ), yielding the least-accurate results. The amount by which a functional underestimates these surface properties correlates with the extent to which it neglects van der Waals attraction at intermediate and long range. Qualitative arguments are given for the signs of the van der Waals contributions to the surface energy and work function. A standard expression for the work function in Kohn-Sham (KS) theory is shown to be valid in generalized KS theory. Interlayer relaxations from different functionals are in reasonable agreement with one another, and usually with experiment.
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