Journal
PHYSICAL REVIEW LETTERS
Volume 112, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.112.106101
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Funding
- NSF [DMR-1305135]
- Air Force Office of Scientific Research, Air Force Materiel Command, USAF [FA9550-10-1-0248]
- Department of Energy Office of Basic Energy Sciences [DE-FG02-07ER15920]
- HPCMO
- NERSC
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van der Waals (vdW) interactions between particles and surfaces are critical for the study of physical adsorption. In this work, we develop a method to calculate the leading- and higher-order coefficients, describing the dependence of vdW interaction on height above the surface. We find that the proposed method can produce the vdW coefficients for atoms on surfaces of metals and semiconductors, with a mean absolute relative deviation of about 5%. As an important application, we study the adsorption energies for rare-gas atoms on noble-metal surfaces by combining the present method, which accounts for the long-range part, with semilocal density functional theory (DFT), which accounts for the short-range part. This combined DFT + vdW approach yields adsorption energies in excellent agreement (5%) with experiments. This suggests that the present method may serve as a useful dispersion correction to density functional approximations.
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