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要旨

Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable
properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances
in precise experimental characterization and improvements in rst-principles electronic structure methods,
reliable databases of structures and energetics for large adsorbed molecules are largely amiss. In this review,
we present such a database for a range of molecules adsorbed on metal single-crystal surfaces. The systems we
analyze include noble-gas atoms, conjugated aromatic molecules, carbon nanostructures, and heteroaromatic
compounds adsorbed on ve dierent metal surfaces. The overall objective is to establish a diverse benchmark
dataset that enables an assessment of current and future electronic structure methods, and motivates
further experimental studies that provide ever more reliable data. Specically, the benchmark structures and
energetics from experiment are here compared with the recently developed van der Waals (vdW) inclusive
density-functional theory (DFT) method, DFT+vdW^surf. In comparison to 23 adsorption heights and 17 adsorption
energies from experiment we nd a mean average deviation of 0.06 Å and 0.16 eV, respectively. This
conrms the DFT+vdW^surf method as an accurate and ecient approach to treat HIOSs. A detailed discussion
identies remaining challenges to be addressed in future development of electronic structure methods,
for which the here presented benchmark database may serve as an important reference.