期刊
NEW JOURNAL OF PHYSICS
卷 15, 期 -, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/15/5/053046
关键词
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资金
- FP7 Marie Curie Actions of the European Commission, via the Initial Training Network SMALL [MCITN-238804]
- Alexander von Humboldt Foundation
- European Research Council (ERC Starting Grant VDW-CMAT)
- Scientific Discovery through Advanced Computing (SciDAC) program [DE-SC0008626]
The adsorption of benzene on metal surfaces is an important benchmark system for hybrid inorganic/organic interfaces. The reliable determination of the interface geometry and binding energy presents a significant challenge for both theory and experiment. Using the Perdew-Burke-Ernzerhof (PBE), PBE+vdW (van der Waals) and the recently developed PBE+vdW(surf) (density-functional theory with vdW interactions that include the collective electronic response of the substrate) methods, we calculated the structures and energetics for benzene on transition-metal surfaces: Cu, Ag, Au, Pd, Pt, Rh and Ir. Our calculations demonstrate that vdW interactions increase the binding energy by more than 0.70 eV for physisorbed systems (Cu, Ag and Au) and by an even larger amount for strongly bound systems (Pd, Pt, Rh and Ir). The collective response of the substrate electrons captured via the vdW(surf) method plays a significant role for most substrates, shortening the equilibrium distance by 0.25 angstrom for Cu and decreasing the binding energy by 0.27 eV for Rh. The reliability of our results is assessed by comparison with calculations using the random-phase approximation including renormalized single excitations, and the experimental data from temperature-programmed desorption, microcalorimetry measurements and low-energy electron diffraction.
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