All Outputs (83)

Fission gas released from molten salt reactor fuel: the case of noble gas short life radioisotopes for radiopharmaceutical application (2021)
Journal Article

The present study explores the potential of fission gas (Kr and Xe short life radioisotopes) released from a molten salt reactor, the separation of these noble gases using specific absorbents under well fixed conditions and the utilisation of these r... Read More about Fission gas released from molten salt reactor fuel: the case of noble gas short life radioisotopes for radiopharmaceutical application.

N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach (2020)
Journal Article

A density functional theory study was conducted to analyze CO2 adsorption on defective and non-defective MoS2 surfaces with or without nitrogen doping. The MoS2_1VS and MoS2_1VMo_3NS were found exhibiting outstanding adsorption activity and stability... Read More about N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach.

Molecular Quantum Rings Formed from a π -Conjugated Macrocycle (2020)
Journal Article

The electronic structure of a molecular quantum ring (stacks of 40-unit cyclic porphyrin polymers) is characterized via scanning tunneling microscopy and scanning tunneling spectroscopy. Our measurements access the energetic and spatial distribution... Read More about Molecular Quantum Rings Formed from a π -Conjugated Macrocycle.

Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding (2020)
Journal Article

Designing porous materials which can selectively adsorb CO2 or CH4 is an important environmental and industrial goal which requires an understanding of the host-guest interactions involved at the atomic scale. Metal-organic polyhedra (MOPs) showing p... Read More about Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding.

Low dimensional nanostructures of fast ion conducting lithium nitride (2020)
Journal Article

As the only stable binary compound formed between an alkali metal and nitrogen, lithium nitride is a material with remarkable properties and a model material for energy applications involving the transport of lithium ions. Following a materials desig... Read More about Low dimensional nanostructures of fast ion conducting lithium nitride.

Low dimensional nanostructures of fast ion conducting lithium nitride (2020)
Journal Article

© 2020, The Author(s). As the only stable binary compound formed between an alkali metal and nitrogen, lithium nitride possesses remarkable properties and is a model material for energy applications involving the transport of lithium ions. Following... Read More about Low dimensional nanostructures of fast ion conducting lithium nitride.

Atomic mechanism of metal crystal nucleus formation in a single-walled carbon nanotube (2020)
Journal Article

Knowing how crystals nucleate at the atomic scale is crucial for understanding, and in turn controlling, the structure and properties of a wide variety of materials. However, because of the scale and highly dynamic nature of nuclei, the formation and... Read More about Atomic mechanism of metal crystal nucleus formation in a single-walled carbon nanotube.

The Interaction of Hydrogen with the van der Waals Crystal ?-InSe (2020)
Journal Article

The emergence of the hydrogen economy requires development in the storage, generation and sensing of hydrogen. The indium selenide (?-InSe) van der Waals (vdW) crystal shows promise for technologies in all three of these areas. For these applications... Read More about The Interaction of Hydrogen with the van der Waals Crystal ?-InSe.

Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties (2020)
Journal Article

An interface between poly(methyl-methacrylate) PMMA-supported phosphorene and layers of linear alkane chains has been studied computationally to reveal an efficient route to noncovalent passivation in terms of the effective coverage of surface area.... Read More about Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties.

Self?Assembly Behavior of Oppositely Charged Inverse Bipatchy Microcolloids (2020)
Journal Article

A directed attractive interaction between predefined “patchy” sites on the surfaces of anisotropic microcolloids can provide them with the ability to self‐assemble in a controlled manner to build target structures of increased complexity. An importan... Read More about Self?Assembly Behavior of Oppositely Charged Inverse Bipatchy Microcolloids.

Imaging an unsupported metal–metal bond in dirhenium molecules at the atomic scale (2020)
Journal Article

Electrostatic interactions between spheroidal dielectric particles (2020)
Journal Article

Theory is developed to address the significant problem of electrostatic interactions between charged polarizable dielectric spheroids. The electrostatic force is defined by particle dimensions and charge, dielectric constants of the interacting parti... Read More about Electrostatic interactions between spheroidal dielectric particles.

Triplet Excitation and Electroluminescence from a Supramolecular Monolayer Embedded in a Boron Nitride Tunnel Barrier (2019)
Journal Article

© 2019 American Chemical Society. We show that ordered monolayers of organic molecules stabilized by hydrogen bonding on the surface of exfoliated few-layer hexagonal boron nitride (hBN) flakes may be incorporated into van der Waals heterostructures... Read More about Triplet Excitation and Electroluminescence from a Supramolecular Monolayer Embedded in a Boron Nitride Tunnel Barrier.

Interaction between particles with inhomogeneous surface charge distributions: Revisiting the Coulomb fission of dication molecular clusters (2019)
Journal Article

An analytical solution describing the electrostatic interaction between particles with inhomogeneous surface charge distributions has been developed. For particles, each carrying a single charge, the solution equates to the presence of a point charge... Read More about Interaction between particles with inhomogeneous surface charge distributions: Revisiting the Coulomb fission of dication molecular clusters.

Resonant inelastic X-ray scattering of a Ru photosensitizer: Insights from individual ligands to the electronic structure of the complete molecule (2019)
Journal Article

N 1s Resonant Inelastic X-ray Scattering (RIXS) was used to probe the molecular electronic structure of the ruthenium photosensitizer complex cis-bis(isothiocyanato) bis(2,2′-bipyridyl-4,4′-dicarboxylato) ruthenium(II), known as “N3.” In order to int... Read More about Resonant inelastic X-ray scattering of a Ru photosensitizer: Insights from individual ligands to the electronic structure of the complete molecule.

Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures (2019)
Journal Article

© The Royal Society of Chemistry. Mechanically exfoliated two-dimensional (2D) black phosphorus (bP) is epitaxially terminated by monolayers and multilayers of tetracosane, a linear alkane, to form a weakly interacting van der Waals heterostructure.... Read More about Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures.

Ordering, Flexibility and Frustration in Arrays of Porphyrin Nanorings (2019)
Journal Article

The regular packing of atoms, molecules and nanoparticles provides the basis for the understanding of structural order within condensed phases of matter. Typically the constituent particles are considered to be rigid with a fixed shape. Here we show,... Read More about Ordering, Flexibility and Frustration in Arrays of Porphyrin Nanorings.

The effects of encapsulation on damage to molecules by electron radiation (2019)
Journal Article

Encapsulation of materials imaged by high resolution transmission electron microscopy presents a promising route to the reduction of sample degradation, both independently and in combination with other traditional solutions to controlling radiation d... Read More about The effects of encapsulation on damage to molecules by electron radiation.

Steric and electronic control of 1,3-dipolar cycloaddition reactions in carbon nanotube nanoreactors (2019)
Journal Article

The use of single-walled carbon nanotubes as effective nanoreactors for preparative bimolecular reactions has been demonstrated for the first time. We show that the extreme spatial confinement of guest reactant molecules inside host carbon nanotubes... Read More about Steric and electronic control of 1,3-dipolar cycloaddition reactions in carbon nanotube nanoreactors.

Synthesis and characterisation of rylene diimide dimers using molecular handcuffs (2019)
Journal Article

A strategy for positioning, and loosely connecting, molecules in close proximity using mechanically interlocked handcuffs is described. The strategy is demonstrated using rylene diimides, creating dimeric structures in which two components are linked... Read More about Synthesis and characterisation of rylene diimide dimers using molecular handcuffs.