All Outputs (19)

Experimental Demonstration of a Spectral Fingerprint for the Saddle and Inverted Conformations of Porphyrins on Copper (2025)
Journal Article
S. Frampton, E., Gray, A., Clarke, M., Edmondson, M., Bradford, J., A. Duncan, D., & Saywell, A. (2025). Experimental Demonstration of a Spectral Fingerprint for the Saddle and Inverted Conformations of Porphyrins on Copper. Journal of Physical Chemistry Letters, 16(20), 5012–5017. https://doi.org/10.1021/acs.jpclett.5c00498

Combined density functional theory (DFT) and X-ray standing wave (XSW) studies have previously provided evidence for the preferential adoption of an inverted conformation of 2H-TPP on Cu(111) in contrast to the saddle conformation usually favored by... Read More about Experimental Demonstration of a Spectral Fingerprint for the Saddle and Inverted Conformations of Porphyrins on Copper.

d10s2 Post-Transition Metal Anions: Identifying and Analyzing Their Dual-Mode Lewis Basicity (2025)
Journal Article
Seymour, J. M., Gousseva, E., Parker, L. G., Towers Tompkins, F. K., Fogarty, R. M., Frankemoelle, L., Rowe, R., Clarke, C. J., Duncan, D. A., Palgrave, R. G., Bennett, R. A., Hunt, P. A., & Lovelock, K. R. J. (in press). d10s2 Post-Transition Metal Anions: Identifying and Analyzing Their Dual-Mode Lewis Basicity. Journal of Physical Chemistry Letters, 16(11), 2831-2836. https://doi.org/10.1021/acs.jpclett.4c03649

Liquid-phase d10s2 post-transition metal anions, such as [SnCl3]−, appear in a range of applications with a focus on catalysis and material preparation. However, little is known about their electronic structure and how it relates to reactivity. Using... Read More about d10s2 Post-Transition Metal Anions: Identifying and Analyzing Their Dual-Mode Lewis Basicity.

Boron-induced transformation of ultrathin Au films into two-dimensional metallic nanostructures (2024)
Journal Article
Preobrajenski, A., Vinogradov, N., Duncan, D. A., Lee, T.-L., Tsitsvero, M., Taketsugu, T., & Lyalin, A. (2024). Boron-induced transformation of ultrathin Au films into two-dimensional metallic nanostructures. Nature Communications, 15(1), Article 10518. https://doi.org/10.1038/s41467-024-54464-y

The synthesis of large, freestanding, single-atom-thick two-dimensional (2D) metallic materials remains challenging due to the isotropic nature of metallic bonding. Here, we present a bottom-up approach for fabricating macroscopically large, nearly f... Read More about Boron-induced transformation of ultrathin Au films into two-dimensional metallic nanostructures.

Holistic structural understanding of epitaxially-grown Bi/Au(111) moiré superstructures (2024)
Journal Article
Vezzoni Vicente, P., Weiss, T., Meier, D., Zhao, W., Tömekçe, B. S., G. Cuxart, M., Klein, B. P., Duncan, D. A., Lee, T. L., Papageorgiou, A. C., Muntwiler, M., Seitsonen, A. P., Auwärter, W., Feulner, P., Barth, J. V., & Allegretti, F. (2024). Holistic structural understanding of epitaxially-grown Bi/Au(111) moiré superstructures. Physical Review Materials, 8(10), Article 104001. https://doi.org/10.1103/physrevmaterials.8.104001

In light of the recent research interest in low-dimensional bismuth structures as spin-active materials and topological insulators, we present a comprehensive characterization of the Bi/Au(111) interface. The nuanced evolution of Bi phases upon depos... Read More about Holistic structural understanding of epitaxially-grown Bi/Au(111) moiré superstructures.

Quantitative Measurement of Cooperative Binding in Partially Dissociated Water Dimers at the Hematite “R-Cut” Surface (2024)
Journal Article
Ryan, P. T., Sombut, P., Rafsanjani-Abbasi, A., Wang, C., Eratam, F., Goto, F., Franchini, C., Diebold, U., Meier, M., Duncan, D. A., & Parkinson, G. S. (2024). Quantitative Measurement of Cooperative Binding in Partially Dissociated Water Dimers at the Hematite “R-Cut” Surface. Journal of Physical Chemistry C, 128(40), 16977-16985. https://doi.org/10.1021/acs.jpcc.4c04537

Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in catalysis... Read More about Quantitative Measurement of Cooperative Binding in Partially Dissociated Water Dimers at the Hematite “R-Cut” Surface.

Structure Determination of F4TCNQ on Ag(111): A Systematic Trend in Metal Adatom Incorporation (2024)
Journal Article
Hobson, A. L., Hussain, H., Mousley, P. J., Duncan, D. A., Braim, M., Costantini, G., Nicklin, C., & Woodruff, D. P. (2024). Structure Determination of F4TCNQ on Ag(111): A Systematic Trend in Metal Adatom Incorporation. ACS Omega, 9(29), 32193-32200. https://doi.org/10.1021/acsomega.4c04860

A structure determination of the commensurate phase formed by 7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane (F4TCNQ) absorbed on Ag(111) is reported. Initial characterization was performed using low-energy electron diffraction and synchrotron... Read More about Structure Determination of F4TCNQ on Ag(111): A Systematic Trend in Metal Adatom Incorporation.

Structure of Graphene Grown on Cu(111): X-Ray Standing Wave Measurement and Density Functional Theory Prediction (2024)
Journal Article
Stoodley, M. A., Rochford, L. A., Lee, T.-L., Klein, B. P., Duncan, D. A., & Maurer, R. J. (2024). Structure of Graphene Grown on Cu(111): X-Ray Standing Wave Measurement and Density Functional Theory Prediction. Physical Review Letters, 132(19), Article 196201. https://doi.org/10.1103/physrevlett.132.196201

We report the quantitative adsorption structure of pristine graphene on Cu(111) determined using the normal incidence x-ray standing wave technique. The experiments constitute an important benchmark reference for the development of density functional... Read More about Structure of Graphene Grown on Cu(111): X-Ray Standing Wave Measurement and Density Functional Theory Prediction.

Group A Streptococcus induces CD1a-autoreactive T cells and promotes psoriatic inflammation (2023)
Journal Article
Chen, Y.-L., Ng, J. S. W., Ottakandathil Babu, R., Woo, J., Nahler, J., Hardman, C. S., Kurupati, P., Nussbaum, L., Gao, F., Dong, T., Ladell, K., Price, D. A., Duncan, D. A., Johnson, D., Gileadi, U., Koohy, H., & Ogg, G. S. (2023). Group A Streptococcus induces CD1a-autoreactive T cells and promotes psoriatic inflammation. Science Immunology, 8(84), https://doi.org/10.1126/sciimmunol.add9232

Group A Streptococcus (GAS) infection is associated with multiple clinical sequelae, including different subtypes of psoriasis. Such post-streptococcal disorders have been long known but are largely unexplained. CD1a is expressed at constitutively hi... Read More about Group A Streptococcus induces CD1a-autoreactive T cells and promotes psoriatic inflammation.

Donor–Acceptor Co-Adsorption Ratio Controls the Structure and Electronic Properties of Two-Dimensional Alkali–Organic Networks on Ag(100) (2023)
Journal Article
Sohail, B., Blowey, P. J., Rochford, L. A., Ryan, P. T., Duncan, D. A., Lee, T. L., Starrs, P., Costantini, G., Woodruff, D. P., & Maurer, R. J. (2023). Donor–Acceptor Co-Adsorption Ratio Controls the Structure and Electronic Properties of Two-Dimensional Alkali–Organic Networks on Ag(100). Journal of Physical Chemistry C, 127(5), 2716-2727. https://doi.org/10.1021/acs.jpcc.2c08688

The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical electron acceptor molecule 7,7,8,8-tetracyanoquinodimethane (TCNQ) on the A... Read More about Donor–Acceptor Co-Adsorption Ratio Controls the Structure and Electronic Properties of Two-Dimensional Alkali–Organic Networks on Ag(100).

Using polycyclic aromatic hydrocarbons for graphene growth on Cu(111) under ultra-high vacuum (2022)
Journal Article
Klein, B. P., Stoodley, M. A., Edmondson, M., Rochford, L. A., Walker, M., Sattler, L., Weber, S. M., Hilt, G., Williams, L. B. S., Lee, T.-L., Saywell, A., Maurer, R. J., & Duncan, D. A. (2022). Using polycyclic aromatic hydrocarbons for graphene growth on Cu(111) under ultra-high vacuum. Applied Physics Letters, 121(19), Article 191603. https://doi.org/10.1063/5.0122914

Ultra-high vacuum deposition of the polycyclic aromatic hydrocarbons azupyrene and pyrene onto a Cu(111) surface held at a temperature of 1000 K is herein shown to result in the formation of graphene. The presence of graphene was proven using scannin... Read More about Using polycyclic aromatic hydrocarbons for graphene growth on Cu(111) under ultra-high vacuum.

N-Heterocyclic Carbenes: Molecular Porters of Surface Mounted Ru-Porphyrins (2022)
Journal Article
Knecht, P., Meier, D., Reichert, J., Duncan, D. A., Schwarz, M., Küchle, J. T., Lee, T., Deimel, P. S., Feulner, P., Allegretti, F., Auwärter, W., Médard, G., Seitsonen, A. P., Barth, J. V., & Papageorgiou, A. C. (2022). N-Heterocyclic Carbenes: Molecular Porters of Surface Mounted Ru-Porphyrins. Angewandte Chemie International Edition, 61(49), Article e202211877. https://doi.org/10.1002/anie.202211877

Ru-porphyrins act as convenient pedestals for the assembly of N-heterocyclic carbenes (NHCs) on solid surfaces. Upon deposition of a simple NHC ligand on a close packed Ru-porphyrin monolayer, an extraordinary phenomenon can be observed: Ru-porphyrin... Read More about N-Heterocyclic Carbenes: Molecular Porters of Surface Mounted Ru-Porphyrins.

Silicene’s pervasive surface alloy on Ag(111): a scaffold for two-dimensional growth (2022)
Journal Article
Küchle, J. T., Baklanov, A., Seitsonen, A. P., Ryan, P. T. P., Feulner, P., Pendem, P., Lee, T.-L., Muntwiler, M., Schwarz, M., Haag, F., Barth, J. V., Auwärter, W., Duncan, D. A., & Allegretti, F. (2022). Silicene’s pervasive surface alloy on Ag(111): a scaffold for two-dimensional growth. 2D Materials, 9(4), Article 045021. https://doi.org/10.1088/2053-1583/ac8a01

Silicene, the two-dimensional (2D) allotrope of silicon, is a promising material for electronics. So far, the most direct synthesis strategy has been to grow it epitaxially on metal surfaces; however, the effect of the strong silicon-metal interactio... Read More about Silicene’s pervasive surface alloy on Ag(111): a scaffold for two-dimensional growth.

Direct Experimental Evidence for Substrate Adatom Incorporation into a Molecular Overlayer (2022)
Journal Article
Mousley, P. J., Rochford, L. A., Ryan, P. T. P., Blowey, P., Lawrence, J., Duncan, D. A., Hussain, H., Sohail, B., Lee, T.-L., Bell, G. R., Costantini, G., Maurer, R. J., Nicklin, C., & Woodruff, D. P. (2022). Direct Experimental Evidence for Substrate Adatom Incorporation into a Molecular Overlayer. Journal of Physical Chemistry C, 126(16), 7346-7355. https://doi.org/10.1021/acs.jpcc.2c01432

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, w... Read More about Direct Experimental Evidence for Substrate Adatom Incorporation into a Molecular Overlayer.

Thermodynamic Driving Forces for Substrate Atom Extraction by Adsorption of Strong Electron Acceptor Molecules (2022)
Journal Article
Ryan, P., Blowey, P. J., Sohail, B. S., Rochford, L. A., Duncan, D. A., Lee, T.-L., Starrs, P., Costantini, G., Maurer, R. J., & Woodruff, D. P. (2022). Thermodynamic Driving Forces for Substrate Atom Extraction by Adsorption of Strong Electron Acceptor Molecules. Journal of Physical Chemistry C, 126(13), 6082-6090. https://doi.org/10.1021/acs.jpcc.2c00711

A quantitative structural investigation is reported, aimed at resolving the issue of whether substrate adatoms are incorporated into the monolayers formed by strong molecular electron acceptors deposited onto metallic electrodes. A combination of nor... Read More about Thermodynamic Driving Forces for Substrate Atom Extraction by Adsorption of Strong Electron Acceptor Molecules.

Spatial variation of geometry, binding, and electronic properties in the moiré superstructure of MoS2 on Au(111) (2022)
Journal Article
Silva, C. C., Dombrowski, D., Atodiresei, N., Jolie, W., Farwick zum Hagen, F., Cai, J., Ryan, P. T. P., Thakur, P. K., Caciuc, V., Blügel, S., Duncan, D. A., Michely, T., Lee, T.-L., & Busse, C. (2022). Spatial variation of geometry, binding, and electronic properties in the moiré superstructure of MoS2 on Au(111). 2D Materials, 9(2), Article 025003. https://doi.org/10.1088/2053-1583/ac4958

The lattice mismatch between a monolayer of MoS2 and its Au(111) substrate induces a moiré superstructure. The local variation of the registry between sulfur and gold atoms at the interface leads to a periodic pattern of strongly and weakly interacti... Read More about Spatial variation of geometry, binding, and electronic properties in the moiré superstructure of MoS2 on Au(111).

Quantitative Insights into the Adsorption Structure of Diindeno[1,2-a;1′,2′-c]fluorene-5,10,15-trione (Truxenone) on a Cu(111) Surface Using X-ray Standing Waves (2021)
Journal Article
Duncan, D. A., Blowey, P. J., Lee, T.-L., Allegretti, F., Nielsen, C. B., & Rochford, L. A. (2021). Quantitative Insights into the Adsorption Structure of Diindeno[1,2-a;1′,2′-c]fluorene-5,10,15-trione (Truxenone) on a Cu(111) Surface Using X-ray Standing Waves. ACS Omega, 6(50), 34525-34531. https://doi.org/10.1021/acsomega.1c04799

The adsorption structure of truxenone on Cu(111) was determined quantitatively using normal-incidence X-ray standing waves. The truxenone molecule was found to chemisorb on the surface, with all adsorption heights of the dominant species on the surfa... Read More about Quantitative Insights into the Adsorption Structure of Diindeno[1,2-a;1′,2′-c]fluorene-5,10,15-trione (Truxenone) on a Cu(111) Surface Using X-ray Standing Waves.

Experimental measurement and prediction of ionic liquid ionisation energies (2021)
Journal Article
Seymour, J. M., Gousseva, E., Large, A. I., Clarke, C. J., Licence, P., Fogarty, R. M., Duncan, D. A., Ferrer, P., Venturini, F., Bennett, R. A., Palgrave, R. G., & Lovelock, K. R. J. (2021). Experimental measurement and prediction of ionic liquid ionisation energies. Physical Chemistry Chemical Physics, 23(37), 20957-20973. https://doi.org/10.1039/d1cp02441h

Ionic liquid (IL) valence electronic structure provides key descriptors for understanding and predicting IL properties. The ionisation energies of 60 ILs are measured and the most readily ionised valence state of each IL (the highest occupied molecul... Read More about Experimental measurement and prediction of ionic liquid ionisation energies.

Pre-existing asthma as a comorbidity does not modify cytokine responses and severity of COVID-19 (2021)
Journal Article
Luo, J., Chen, Y.-L., Chen, W., Duncan, D. A., Mentzer, A., Knight, J. C., Ogg, G., Klenerman, P., Pavord, I. D., & Xue, L. (2021). Pre-existing asthma as a comorbidity does not modify cytokine responses and severity of COVID-19. Allergy, Asthma and Clinical Immunology, 17, Article 67. https://doi.org/10.1186/s13223-021-00569-8

Background
A significant portion of COVID-19 sufferers have asthma. The impacts of asthma on COVID-19 progression are still unclear but a modifying effect is plausible as respiratory viruses are acknowledged to be an important trigger for asthma exa... Read More about Pre-existing asthma as a comorbidity does not modify cytokine responses and severity of COVID-19.

Conformational Control of Chemical Reactivity for Surface‐Confined Ru‐Porphyrins (2021)
Journal Article
Knecht, P., Reichert, J., Deimel, P. S., Feulner, P., Haag, F., Allegretti, F., Garnica, M., Schwarz, M., Auwärter, W., Ryan, P. T. P., Lee, T., Duncan, D. A., Seitsonen, A. P., Barth, J. V., & Papageorgiou, A. C. (2021). Conformational Control of Chemical Reactivity for Surface‐Confined Ru‐Porphyrins. Angewandte Chemie International Edition, 60(30), 16561-16567. https://doi.org/10.1002/anie.202104075

We assess the crucial role of tetrapyrrole flexibility in the CO ligation to distinct Ru-porphyrins supported on an atomistically well-defined Ag(111) substrate. Our systematic real-space visualisation and manipulation experiments with scanning tunne... Read More about Conformational Control of Chemical Reactivity for Surface‐Confined Ru‐Porphyrins.