Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 7, Issue 8, Pages 1422-1427Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.6b00299
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Funding
- German Research Foundation (DFG) through collaborative research center 'Structure and Dynamics of Internal Interfaces' [SFB 1083]
- training group 'Functionalization of Semiconductors' [GRK 1782]
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We study the significance and characteristics of interfacial dynamical charge transfer at metal organic interfaces for the organic semiconductor model system 1,4,5,8-naphthalene -tetra-carboxylic dianhydride (NTCDA) on Ag(111) quantitatively. We combine infrared absorption spectroscopy and dispersion-corrected density functional theory calculations to analyze dynamic dipole moments and electron-vibron coupling at the interface. We demonstrate that interfacial dynamical charge transfer is the dominant cause of infrared activity in these systems and that it correlates with results from partial charge and density of states analysis. Nuclear motion generates an additional dynamic dipole moment but represents a minor effect except for modes with significant out-of-plane amplitudes.
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