All Outputs (33)

Timing the escape of a photoexcited electron from a molecular cage (2025)
Journal Article
Fields, C., Foerster, A., Ghaderzadeh, S., Popov, I., Huynh, B., Junqueira, F., James, T., Alonso Perez, S., Duncan, D. A., Lee, T.-L., Wang, Y., Bloodworth, S., Hoffman, G., Walkey, M., Whitby, R. J., Levitt, M. H., Kiraly, B., O’Shea, J. N., Besley, E., & Moriarty, P. (2025). Timing the escape of a photoexcited electron from a molecular cage. Nature Communications, 16, Article 5062. https://doi.org/10.1038/s41467-025-60260-z

Charge transfer is fundamentally dependent on the overlap of the orbitals comprising the transport pathway. This has key implications for molecular, nanoscale, and quantum technologies, for which delocalization (and decoherence) rates are essential f... Read More about Timing the escape of a photoexcited electron from a molecular cage.

Self-assembly and tiling of a prochiral hydrogen-bonded network: bi-isonicotinic acid on coinage metal surfaces (2023)
Journal Article
Allen, A., Abdur Rashid, M., Rahe, P., Jarvis, S. P., O'Shea, J. N., Dunn, J. L., & Moriarty, P. (2023). Self-assembly and tiling of a prochiral hydrogen-bonded network: bi-isonicotinic acid on coinage metal surfaces. Molecular Physics, 121(7-8), Article e2192824. https://doi.org/10.1080/00268976.2023.2192824

Submolecular resolution scanning tunnelling microscopy and qPlus atomic force microscopy reveal that, close to thermal equilibrium, bi-isonicotinic acid (4,4'-COOH-2,2'-bpy) assembles into extended molecular rows on both Au(111) and Ag(100) surfaces,... Read More about Self-assembly and tiling of a prochiral hydrogen-bonded network: bi-isonicotinic acid on coinage metal surfaces.

Cyclic Single Atom Vertical Manipulation on a Nonmetallic Surface (2021)
Journal Article
Abbasi-Pérez, D., Sang, H., Junqueira, F. L. Q., Sweetman, A., Recio, J. M., Moriarty, P., & Kantorovich, L. (2021). Cyclic Single Atom Vertical Manipulation on a Nonmetallic Surface. Journal of Physical Chemistry Letters, 12(46), 11383-11390. https://doi.org/10.1021/acs.jpclett.1c02271

Motivated by the quest for experimental procedures capable of controlled manipulation of single atoms on surfaces, we set up a computational strategy that explores the cyclical vertical manipulation of a broad set of single atoms on the GaAs(110) sur... Read More about Cyclic Single Atom Vertical Manipulation on a Nonmetallic Surface.

Origin of C60 surface reconstruction resolved by atomic force microscopy (2021)
Journal Article
Forcieri, L., Taylor, S., Moriarty, P., & Jarvis, S. P. (2021). Origin of C60 surface reconstruction resolved by atomic force microscopy. Physical Review B, 104(20), Article 205428. https://doi.org/10.1103/PhysRevB.104.205428

Surface adsorption of C60 affects its chemical and electronic properties. Numerous studies have reported observation of bright and dark fullerenes on metal surfaces that suggest extensive surface reconstruction; however, the underpinning mechanism of... Read More about Origin of C60 surface reconstruction resolved by atomic force microscopy.

Chemical shielding of H2O and HF encapsulated inside a C60 cage (2021)
Journal Article
Jarvis, S. P., Sang, H., Junqueira, F., Gordon, O., Hodgkinson, J. E. A., Saywell, A., Rahe, P., Mamone, S., Taylor, S., Sweetman, A., Leaf, J., Duncan, D. A., Lee, T. L., Thakur, P. K., Hoffman, G., Whitby, R. J., Levitt, M. H., Held, G., Kantorovich, L., Moriarty, P., & Jones, R. G. (2021). Chemical shielding of H2O and HF encapsulated inside a C60 cage. Communications Chemistry, 4(1), Article 135. https://doi.org/10.1038/s42004-021-00569-0

Molecular surgery provides the opportunity to study relatively large molecules encapsulated within a fullerene cage. Here we determine the location of an H2O molecule isolated within an adsorbed buckminsterfullerene cage, and compare this to the intr... Read More about Chemical shielding of H2O and HF encapsulated inside a C60 cage.

Gender issues in fundamental physics: Strumia’s bibliometric analysis fails to account for key confounders and confuses correlation with causation (2021)
Journal Article
Ball, P., Britton, T. B., Hengel, E., Moriarty, P., Oliver, R. A., Rippon, G., Saini, A., & Wade, J. (2021). Gender issues in fundamental physics: Strumia’s bibliometric analysis fails to account for key confounders and confuses correlation with causation. Quantitative Science Studies, 2(1), 263-272. https://doi.org/10.1162/qss_a_00117

Alessandro Strumia recently published a survey of gender differences in publications and citations in high-energy physics (HEP). In addition to providing full access to the data, code, and methodology, Strumia (2020) systematically describes and acco... Read More about Gender issues in fundamental physics: Strumia’s bibliometric analysis fails to account for key confounders and confuses correlation with causation.

A LEGO TM Dynamic Force "Macroscope" (2020)
Journal Article
Taylor, D., Smaje, . H., & Moriarty, P. (2020). A LEGO TM Dynamic Force "Macroscope". American Journal of Physics, 88(11), Article 906. https://doi.org/10.1119/10.0001700

We describe the design, construction, and operation of a LEGO TM model of a dynamic force microscope, using magnetic forces as an analog of interatomic interactions. The "macroscope" provides key insights into the operating principles of frequency mo... Read More about A LEGO TM Dynamic Force "Macroscope".

Automated Searching and Identification of Self-Organized Nanostructures (2020)
Journal Article
Gordon, O. M., Hodgkinson, J. E. A., Farley, S. M., Hunsicker, E. L., & Moriarty, P. J. (2020). Automated Searching and Identification of Self-Organized Nanostructures. Nano Letters, 20(10), 7688-7693. https://doi.org/10.1021/acs.nanolett.0c03213

Currently, researchers spend significant time manually searching through large volumes of data produced during scanning probe imaging to identify specific patterns and motifs formed via self-assembly and self-organization. Here, we use a combination... Read More about Automated Searching and Identification of Self-Organized Nanostructures.

Embedding human heuristics in machine-learning-enabled probe microscopy (2020)
Journal Article
Gordon, O. M., Junqueira, F. L. Q., & Moriarty, P. J. (2020). Embedding human heuristics in machine-learning-enabled probe microscopy. Machine Learning, 1(1), Article 015001. https://doi.org/10.1088/2632-2153/ab42ec

Scanning probe microscopists generally do not rely on complete images to assess the quality of data acquired during a scan. Instead, assessments of the state of the tip apex, which not only determines the resolution in any scanning probe technique, b... Read More about Embedding human heuristics in machine-learning-enabled probe microscopy.

Scanning Tunnelling State Recognition With Multi-Class Neural Network Ensembles Scanning Tunnelling State Recognition With Multi-Class Neural Network Ensembles (2019)
Journal Article
Gordon, O., D'hondt, P., Knijff, L., Freeney, S., Junqueira, F., Moriarty, P., & Swart, I. (2019). Scanning Tunnelling State Recognition With Multi-Class Neural Network Ensembles Scanning Tunnelling State Recognition With Multi-Class Neural Network Ensembles. Review of Scientific Instruments, 90(10), Article 103704. https://doi.org/10.1063/1.5099590

One of the largest obstacles facing scanning probe microscopy is the constant need to correct flaws in the scanning probe in situ. This is currently a manual, time-consuming process that would benefit greatly from automation. Here we introduce a conv... Read More about Scanning Tunnelling State Recognition With Multi-Class Neural Network Ensembles Scanning Tunnelling State Recognition With Multi-Class Neural Network Ensembles.

Formation routes and structural details of the CaF1 layer on Si(111) from high-resolution noncontact atomic force microscopy data (2018)
Journal Article
Rahe, P., Smith, E. F., Wollschläger, J., & Moriarty, P. J. (2018). Formation routes and structural details of the CaF1 layer on Si(111) from high-resolution noncontact atomic force microscopy data. Physical Review B, 97(12), https://doi.org/10.1103/PhysRevB.97.125418

We investigate the CaF1/Si(111) interface using a combination of high-resolution scanning tunnelling and noncontact atomic force microscopy operated at cryogenic temperature as well as x-ray photoelectron spectroscopy. Submonolayer CaF1 films grown a... Read More about Formation routes and structural details of the CaF1 layer on Si(111) from high-resolution noncontact atomic force microscopy data.

Automated extraction of single H atoms with STM: tip state dependency (2017)
Journal Article
Møller, M., Jarvis, S. P., Guérinet, L., Sharp, P., Woolley, R., Rahe, P., & Moriarty, P. (in press). Automated extraction of single H atoms with STM: tip state dependency. Nanotechnology, 28(7), https://doi.org/10.1088/1361-6528/28/7/075302

The atomistic structure of the tip apex plays a crucial role in performing reliable atomic-scale surface and adsorbate manipulation using scanning probe techniques. We have developed an automated extraction routine for controlled removal of single hy... Read More about Automated extraction of single H atoms with STM: tip state dependency.

Mechano-chemical manipulation of Sn chains on Si(1 0 0) by NC-AFM (2016)
Journal Article
Sweetman, A., Lekkas, I., & Moriarty, P. (2016). Mechano-chemical manipulation of Sn chains on Si(1 0 0) by NC-AFM. Journal of Physics: Condensed Matter, 29(7), Article 074003. https://doi.org/10.1088/1361-648X/29/7/074003

We investigate the atomic structure of Sn dimer chains grown on the Si(1 0 0) surface using non-contact atomic force microscopy (NC-AFM) at cryogenic temperatures. We find that similar to the native Si(1 0 0) dimer structure, the ground state of the... Read More about Mechano-chemical manipulation of Sn chains on Si(1 0 0) by NC-AFM.

Measuring the reactivity of a silicon-terminated probe (2016)
Journal Article
Sweetman, A., Stirling, J., Jarvis, S. P., Rahe, P., & Moriarty, P. (2016). Measuring the reactivity of a silicon-terminated probe. Physical Review B, 94(11), Article 115440. https://doi.org/10.1103/PhysRevB.94.115440

It is generally accepted that the exposed surfaces of silicon crystals are highly reactive due to the dangling bonds which protrude into the vacuum. However, surface reconstruction can not only modify the reactivity of bulk silicon crystals, but play... Read More about Measuring the reactivity of a silicon-terminated probe.

A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies (2016)
Journal Article
Leaf, J., Stannard, A., Jarvis, S. P., Moriarty, P., & Dunn, J. L. (2016). A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies. Journal of Physical Chemistry C, 120(15), https://doi.org/10.1021/acs.jpcc.6b00638

Orientational ordering of C60 molecules within monolayer and multilayer islands is a regularly observed phenomenon in scanning tunnelling microscopy (STM) studies. Here we simulate the orientational ordering seen in STM images via a novel combination... Read More about A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies.

Visualizing the orientational dependence of an intermolecular potential (2016)
Journal Article
Jarvis, S. P., Rashid, M. A., Sweetman, A., Rashid, M. A., Jarvis, S. P., Dunn, J. L., Rahe, P., & Moriarty, P. (2016). Visualizing the orientational dependence of an intermolecular potential. Nature Communications, 7, Article 10621. https://doi.org/10.1038/ncomms10621

Scanning probe microscopy can now be used to map the properties of single molecules with intramolecular precision by functionalization of the apex of the scanning probe tip with a single atom or molecule. Here we report on the mapping of the three-di... Read More about Visualizing the orientational dependence of an intermolecular potential.

Intermolecular artifacts in probe microscope images of C60 assemblies (2015)
Journal Article
Jarvis, S. P., Rashid, M. A., Sweetman, A., Leaf, J., Taylor, S., Moriarty, P., & Dunn, J. (2015). Intermolecular artifacts in probe microscope images of C60 assemblies. Physical review B: Condensed matter and materials physics, 92(24), https://doi.org/10.1103/PhysRevB.92.241405

Claims that dynamic force microscopy has the capability to resolve intermolecular bonds in real space continue to be vigorously debated. To date, studies have been restricted to planar molecular assemblies with small separations between neighboring m... Read More about Intermolecular artifacts in probe microscope images of C60 assemblies.

Physisorption controls the conformation and density of states of an adsorbed porphyrin (2015)
Journal Article
Jarvis, S. P., Taylor, S., Baran, J. D., Thompson, D., Saywell, A., Mangham, B., Champness, N. R., Larsson, J. A., & Moriarty, P. (2015). Physisorption controls the conformation and density of states of an adsorbed porphyrin. Journal of Physical Chemistry C, 119(50), 27982-27994. https://doi.org/10.1021/acs.jpcc.5b08350

Conformational changes caused by adsorption can dramatically affect a molecule’s properties. Despite extensive study, however, the exact mechanisms underpinning conformational switching are often unclear. Here we show that the conformation of a proto... Read More about Physisorption controls the conformation and density of states of an adsorbed porphyrin.

Measuring the mechanical properties of molecular conformers (2015)
Journal Article
Jarvis, S. P., Taylor, S., Baran, J., Champness, N. R., Larsson, J., & Moriarty, P. (2015). Measuring the mechanical properties of molecular conformers. Nature Communications, 6(8338), https://doi.org/10.1038/ncomms9338

Scanning probe-actuated single molecule manipulation has proven to be an exceptionally powerful tool for the systematic atomic-scale interrogation of molecular adsorbates. To date, however, the extent to which molecular conformation affects the force... Read More about Measuring the mechanical properties of molecular conformers.

Nano-contact microscopy of supracrystals (2015)
Journal Article
Sweetman, A., Goubet, N., Lekkas, I., Pileni, M. P., & Moriarty, P. (2015). Nano-contact microscopy of supracrystals. Beilstein Journal of Nanotechnology, 6, https://doi.org/10.3762/bjnano.6.126

Background: Highly ordered three-dimensional colloidal crystals (supracrystals) comprised of 7.4 nm diameter Au nanocrystals (with a 5% size dispersion) have been imaged and analysed using a combination of scanning tunnelling microscopy and dynamic f... Read More about Nano-contact microscopy of supracrystals.