Publications
35 results found
Li M, Cucinotta C, Horsfield A, 2024, A computational model for a molecular chemical sensor, Nanoscale, Vol: 16, Pages: 5334-5342, ISSN: 2040-3364
In this study, we propose that a molecular junction with a sharp Negative Differential Resistance (NDR) current peak could improve the selectivity, thereby functioning as a potential molecular sensor for molecule recognition. Using DFT–NEGF simulations, we investigate the connection between molecule–molecule coupling, molecule–electrode coupling and the corresponding NDR peak shape. Based on this analysis we propose three design rules to control the sensitivity of a sensor and determine that one mechanism for NDR is for a localised molecular orbital involved in resonant tunneling to enter and leave the bias window. Our findings provide useful insight into the development of single molecule sensors for molecule recognition.
de Tomas C, Alabidun S, Chater L, et al., 2023, Doping carbon electrodes with sulfur achieves reversible sodium ion storage, JOURNAL OF PHYSICS-ENERGY, Vol: 5, ISSN: 2515-7655
Darby MT, Cucinotta CS, 2022, The role of water at electrified metal-water interfaces unravelled from first principles, CURRENT OPINION IN ELECTROCHEMISTRY, Vol: 36, ISSN: 2451-9103
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- Citations: 2
Li M, Cucinotta CS, Horsfield AP, 2022, The influence of surface Fe on the corrosion of Mg, Journal of Physics and Chemistry of Solids, Vol: 170, ISSN: 0022-3697
Iron is a common impurity in magnesium alloys, and is acknowledged to accelerate Mg corrosion, contributing to Mg’s poor corrosion resistance. However, an atomistic understanding of this acceleration effect is still incomplete. Here we use Density Functional Theory simulations performed with the Quantum Espresso package to investigate several Fe/Mg models, calculating the associated work functions, atomic charges, and H and Fe absorption energies. Compared with a pure Mg slab, we find that Fe’s existence increases the work function and decreases the H adsorption energy. Furthermore, a general trend is observed that the Fe absorption energy decreases with increasing interaction between Fe atoms on the Mg substrate. Based on these results, a mechanism based on charge redistribution is put forward to explain how Fe accelerates the corrosion of Mg. Our findings provide insight into Mg’s corrosion process at the atomic level that might inform future measures to prevent corrosion.
Keal TW, Elena A-M, Sokol AA, et al., 2022, Materials and Molecular Modeling at the Exascale, COMPUTING IN SCIENCE & ENGINEERING, Vol: 24, Pages: 36-45, ISSN: 1521-9615
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- Citations: 4
Khatib R, Kumar A, Sanvito S, et al., 2021, The nanoscale structure of the Pt-water double layer under bias revealed, Publisher: PERGAMON-ELSEVIER SCIENCE LTD
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- Citations: 11
Nerl HC, Pokle A, Jones L, et al., 2019, Self-Assembly of Atomically Thin Chiral Copper Heterostructures Templated by Black Phosphorus, ADVANCED FUNCTIONAL MATERIALS, Vol: 29, ISSN: 1616-301X
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- Citations: 8
Long E, OBrien S, Lewis EA, et al., 2017, An in situ and ex situ TEM study into the oxidation of titanium (IV) sulphide, npj 2D Materials and Applications, Vol: 1, ISSN: 2397-7132
Titanium (IV) sulphide (TiS2) is a layered transition metal dichalcogenide, which we exfoliate using liquid phase exfoliation. TiS2 is a candidate for being part of a range of future technologies. These applications are varied, and include supercapacitor and battery energy storage devices, catalytic substrates and the splitting of water. The driving force behind our interest was as a material for energy storage devices. Here we investigate a potential failure mechanism for such devices, namely oxidation and subsequent loss of sulphur. This degradation is important to understand, since these applications are highly property-dependent, and changes to the chemistry will result in changes in desired properties. Two approaches to study oxidisation were taken: ex situ oxidation by water and oxygen at room temperature and in situ oxidation by a 5% O2/Ar gas at elevated temperatures. Both sources of oxygen resulted in oxidation of the starting TiS2 flakes, with differing morphologies. Water produced amorphous oxide slowly growing in from the edge of the flakes. Oxygen gas at ≥375 °C produced crystalline oxide, with a range of structures due to oxidation initiating from various regions of the observed flakes.
Bai M, Cucinotta CS, Jiang Z, et al., 2016, Current-induced phonon renormalization in molecular junctions, Phys. Rev. B, Vol: 94, Pages: 035411-035411
Hanlon D, Backes C, Doherty E, et al., 2015, Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics, Nature Communications, Vol: 6, Pages: 1-11, ISSN: 2041-1723
Few-layer black phosphorus (BP) is a new two-dimensional material which is of great interest for applications, mainly in electronics. However, its lack of environmental stability severely limits its synthesis and processing. Here we demonstrate that high-quality, few-layer BP nanosheets, with controllable size and observable photoluminescence, can be produced in large quantities by liquid phase exfoliation under ambient conditions in solvents such as N-cyclohexyl-2-pyrrolidone (CHP). Nanosheets are surprisingly stable in CHP, probably due to the solvation shell protecting the nanosheets from reacting with water or oxygen. Experiments, supported by simulations, show reactions to occur only at the nanosheet edge, with the rate and extent of the reaction dependent on the water/oxygen content. We demonstrate that liquid-exfoliated BP nanosheets are potentially useful in a range of applications from ultrafast saturable absorbers to gas sensors to fillers for composite reinforcement.
Cucinotta CS, Dolui K, Pettersson H, et al., 2015, Electronic Properties and Chemical Reactivity of TiS<sub>2</sub> Nanoflakes, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 119, Pages: 15707-15715, ISSN: 1932-7447
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- Citations: 40
Knirsch KC, Berner NC, Nerl HC, et al., 2015, Basal-plane functionalization of chemically exfoliated molybdenum disulfide by diazonium salts, ACS Nano, Vol: 9, Pages: 6018-6030, ISSN: 1936-0851
Although transition metal dichalcogenides such as MoS2 have been recognized as highly potent two-dimensional nanomaterials, general methods to chemically functionalize them are scarce. Herein, we demonstrate a functionalization route that results in organic groups bonded to the MoS2 surface via covalent C–S bonds. This is based on lithium intercalation, chemical exfoliation and subsequent quenching of the negative charges residing on the MoS2 by electrophiles such as diazonium salts. Typical degrees of functionalization are 10–20 atom % and are potentially tunable by the choice of intercalation conditions. Significantly, no further defects are introduced, and annealing at 350 °C restores the pristine 2H-MoS2. We show that, unlike both chemically exfoliated and pristine MoS2, the functionalized MoS2 is very well dispersible in anisole, confirming a significant modification of the surface properties by functionalization. DFT calculations show that the grafting of the functional group to the sulfur atoms of (charged) MoS2 is energetically favorable and that S–C bonds are formed.
Cucinotta CS, Kosa M, 2015, Electrochemical Interfaces for Energy Storage and Conversion, Encyclopedia of Nanotechnology, Publisher: Springer Netherlands, Pages: 1-14
Gkionis K, Obodo JT, Cucinotta C, et al., 2014, Molecular dynamics investigation of carbon nanotube junctions in non-aqueous solutions, JOURNAL OF MATERIALS CHEMISTRY A, Vol: 2, Pages: 16498-16506, ISSN: 2050-7488
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- Citations: 2
Cucinotta CS, Rungger I, Sanvito S, 2012, First Principles Study of Electron Tunneling through Ice, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 116, Pages: 22129-22138, ISSN: 1932-7447
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- Citations: 13
Cucinotta CS, Hughes D, Ballone P, 2012, Real-time real-space TD-DFT for atoms: Benchmark computations on a nonspherical logarithmic grid, PHYSICAL REVIEW B, Vol: 86, ISSN: 1098-0121
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- Citations: 6
Cunningham G, Lotya M, Cucinotta CS, et al., 2012, Solvent Exfoliation of Transition Metal Dichalcogenides: Dispersibility of Exfoliated Nanosheets Varies Only Weakly between Compounds, ACS NANO, Vol: 6, Pages: 3468-3480, ISSN: 1936-0851
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- Citations: 575
Miceli G, Guzzo M, Cucinotta C, et al., 2012, First Principles Study of Hydrogen Desorption from the NaAlH<sub>4</sub> Surface Doped by Ti Clusters, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 116, Pages: 4311-4315, ISSN: 1932-7447
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- Citations: 9
Miceli G, Cucinotta CS, Bernasconi M, et al., 2012, First Principles Study of the LiNH<sub>2</sub>/Li<sub>2</sub>NH Transformation (vol 114, pg 15174, 2010), JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 116, Pages: 2645-2645, ISSN: 1932-7447
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- Citations: 2
Cucinotta CS, Bernasconi M, Parrinello M, 2011, Hydrogen Oxidation Reaction at the Ni/YSZ Anode of Solid Oxide Fuel Cells from First Principles, PHYSICAL REVIEW LETTERS, Vol: 107, ISSN: 0031-9007
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- Citations: 37
Miceli G, Cucinotta CS, Bernasconi M, et al., 2010, First Principles Study of the LiNH<sub>2</sub>/Li<sub>2</sub>NH Transformation, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 114, Pages: 15174-15183, ISSN: 1932-7447
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- Citations: 33
Cucinotta CS, Miceli G, Raiteri P, et al., 2009, Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study, PHYSICAL REVIEW LETTERS, Vol: 103, ISSN: 0031-9007
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- Citations: 18
Cucinotta CS, 2009, ORGN 305-Bifunctional catalysis by cinchona alkaloids: A mechanism explained, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727
Cucinotta CS, Kosa M, Melchiorre P, et al., 2009, Bifunctional Catalysis by Natural Cinchona Alkaloids: A Mechanism Explained, CHEMISTRY-A EUROPEAN JOURNAL, Vol: 15, Pages: 7913-7921, ISSN: 0947-6539
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- Citations: 56
Cucinotta CS, Ruini A, Molinari E, et al., 2008, Competitive chemisorption of bifunctional carboxylic acids on H:Si(100):: A first-principles study, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 112, Pages: 10167-10175, ISSN: 1932-7447
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- Citations: 3
Raiteri P, Bussi G, Cucinotta CS, et al., 2008, Unravelling the shuttling mechanism in a photoswitchable multicomponent bistable rotaxane, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol: 47, Pages: 3536-3539, ISSN: 1433-7851
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- Citations: 58
Caldas MJ, Calzolari A, Cucinotta CS, 2007, Trimming Si surfaces for molecular electronics, 28th International Conference on the Physics of Semiconductors (ICPS-28), Publisher: AMER INST PHYSICS, ISSN: 0021-8979
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- Citations: 5
Cucinotta CS, Ruini A, Catellani A, et al., 2006, Ab initio exploration of rearrangement reactions: Intramolecular hydrogen scrambling processes in acetone, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 110, Pages: 14013-14017, ISSN: 1089-5639
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- Citations: 6
Cucinotta CS, Bonferroni B, Ferretti A, et al., 2006, First-principles investigation of functionalization-defects on silicon surfaces, 23rd European Conference on Surface Science (ECOSS-23), Publisher: ELSEVIER SCIENCE BV, Pages: 3892-3897, ISSN: 0039-6028
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- Citations: 5
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