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Instruments / Technical Area	Publication Details	Published	Actions
I07-Surface & interface diffraction I09-Surface and Interface Structural Analysis	Direct experimental evidence for substrate adatom incorporation into a molecular overlayer Philip J. Mousley , Luke A. Rochford , Paul T. P. Ryan , Philip Blowey , James Lawrence , David A. Duncan , Hadeel Hussain , Billal Sohail , Tien-Lin Lee , Gavin R. Bell , Giovanni Costantini , Reinhard J. Maurer , Christopher Nicklin , D. Phil Woodruff The Journal Of Physical Chemistry C DOI: 10.1021/acs.jpcc.2c01432 Diamond Proposal Number(s): [14884, 4884] Open Access Show Abstract ▼ Abstract: While the phenomenon of metal substrate adatom incorporation into molecular overlayers is generally believed to occur in several systems, the experimental evidence for this relies on the interpretation of scanning tunneling microscopy (STM) images, which can be ambiguous and provides no quantitative structural information. We show that surface X-ray diffraction (SXRD) uniquely provides unambiguous identification of these metal adatoms. 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. Excellent agreement is found between the NIXSW data and the DFT calculations regarding the height and conformation of the adsorbed molecule, which has a twisted geometry rather than the previously supposed inverted bowl shape. 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.	Apr 2022
I09-Surface and Interface Structural Analysis	Corrugated graphene exposes the limits of a widely used ab initio van der Waals DFT functional David A. Duncan , Nicolae Atodiresei , Simone Lisi , Phil J. Blowey , Vasile Caciuc , James Lawrence , Tien-Lin Lee , Maria Grazia Betti , Pardeep Kumar Thakur , Ada Della Pia , Stefan Blügel , Giovanni Costantini , D. Phil Woodruff Physical Review Materials 3 DOI: 10.1103/PhysRevMaterials.3.124001 Diamond Proposal Number(s): [13625] Open Access Show Abstract ▼ Abstract: Theoretical formulations capable of modeling chemical interactions over 3–4 orders of magnitude of bond strength, from covalent to van der Waals (vdW) forces, are one of the primary goals in materials physics, and chemistry. Development of vdW corrections for density-functional theory has thus been a major research field for two decades. While many of these corrections are semiempirical, more theoretically rigorous ab initio functionals have been developed. The ab initio functional vdW-DF2, when coupled with the reoptimized B86 exchange function (vdW-DF2-rB86), has typically performed as well, if not better than most semiempirical formulations. Here we present a system, Co intercalation of graphene on Ir(111), for which a semiempirical correction predicts local corrugation maxima in locations at which the vdW-DF2-rB86 functional predicts global minima. Sub-angstrom precision quantitative structural measurements show better agreement with the semiempirical correction. We posit that it is balancing the weak vdW interaction with the stronger, even covalent, interactions that proves a challenge for the vdW-DF2-rB86 functional.	Dec 2019

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