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000819327 0247_ $$2doi$$a10.1103/PhysRevB.94.125436
000819327 0247_ $$2ISSN$$a0163-1829
000819327 0247_ $$2ISSN$$a0556-2805
000819327 0247_ $$2ISSN$$a1094-1622
000819327 0247_ $$2ISSN$$a1095-3795
000819327 0247_ $$2ISSN$$a1098-0121
000819327 0247_ $$2ISSN$$a1550-235X
000819327 0247_ $$2ISSN$$a2469-9950
000819327 0247_ $$2ISSN$$a2469-9969
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000819327 1001_ $$0P:(DE-HGF)0$$aJakob, P.$$b0$$eCorresponding author
000819327 245__ $$aAdsorption geometry and interface states: Relaxed and compressed phases of NTCDA/Ag(111)
000819327 260__ $$aWoodbury, NY$$bInst.$$c2016
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000819327 520__ $$aThe theoretical modeling of metal-organic interfaces represents a formidable challenge, especially considering the delicate balance of various interaction mechanisms and the large size of the involved molecular species. In the present study, the energies of interface states, which are known to display a high sensitivity to the adsorption geometry and electronic structure of the deposited molecular species, have been used to test the suitability and reliability of current theoretical approaches. Two well-ordered overlayer structures (relaxed and compressed monolayers) of 1,4,5,8-naphthalene-tetracarboxylic acid dianhydride (NTCDA) on Ag(111) have been investigated using two-photon photoemission to derive precise interface-state energies for these closely related systems. The experimental values are reproduced by our density-functional theory (DFT) calculations with two approaches to treat dispersion interactions (semi-empirical correction DFT-D3 and parametrized functional optB88) and basis set approaches (localized numerical atomic orbitals, plane waves) with remarkable accuracy. Our results underline the trustworthiness and some of the limitations of current DFT-based methods regarding the description of geometric and electronic properties of metal-organic interfaces.
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