The interface state (IS) between a noble metal and an organic layer shifts to lower energy by $\sim 100$ meV when heated from zero to room temperature. Here, we show that this shift can only be explained including the energy renormalization caused by a quantum-mechanical electron-phonon interaction (EPI) between molecular vibrations and the IS. We investigate the EPI by a simplified model on the bases of ab initio data. By combining EPI with a classical thermal lifting effect of the molecular layer, we explain the recently published temperature-dependent experimental data for the NTCDA/Ag(111) system.

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• Electron-phonon coupling
• First-principles calculations
• Phonon polariton
• Phonons
• Surface states
• Thermal expansion
• Interfaces
• Solid-solid interfaces
• Approximation methods for many-body systems
• Density functional theory
• Electronic structure
• Second quantization