Direct Experimental Evidence for Substrate Adatom Incorporation into a Molecular Overlayer

P. J. Mouslez, L. A. Rochford, P. T. P. Ryan, P. Blowey, J. Lawrence, D. A. Duncan, H. Hussain, B. Sohail, T.-L. Lee, G. R. Bell, G. Costantini, R. J. Maurer, C. Nicklin, D. P. Woodruff, J. Phys. Chem. C 126, 7346 - 7355 (2022)

"We present the results of a detailed structural study of the Au(111)-F₄TCNQ system, combining surface characterization by STM, low-energy electron diffraction, and soft X-ray photoelectron spectroscopy with quantitative experimental structural information from normal incidence X-ray standing wave (NIXSW) and SXRD, together with dispersion-corrected density functional theory (DFT) calculations. SXRD measurements provide unequivocal evidence for the presence and location of Au adatoms, while the DFT calculations show this reconstruction to be strongly energetically favored"