Publications related to Allotropy

The Impact of Lattice Distortions on the Magnetic Stability of Single Atoms: Dy and Ho on BaO(100)

Harald Brune, Stefano Rusponi, Marina Pivetta, Darius Constantin Merk, Boris Sorokin, Sébastien Reynaud

X-ray magnetic circular dichroism, atomic multiplet simulations, and density functional theory calculations are employed to identify criteria for the optimum combination of supporting alkaline earth oxide and adsorption site maximizing the spin lifetimes o ...

WILEY-V C H VERLAG GMBH2023

Gas Separation Membranes with Atom-Thick Nanopores: The Potential of Nanoporous Single-Layer Graphene

Kumar Varoon Agrawal, Kuang-Jung Hsu, Cédric Karel J Van Goethem, Luis Francisco Villalobos Vazquez de la Parra, Deepu Joseph Babu

Gas separation is one of the most important industrial processes and is poised to take a larger role in the transition to renewable energy, e.g., carbon capture and hydrogen purification. Conventional gas separation processes involving cryogenic distillati ...

AMER CHEMICAL SOC2022

Direct-write laser-induced self-organization and metallization beyond the focal volume in tellurite glass

Yves Bellouard, Gözden Torun

We report on a self-organized process initiated on a potassium-tungsten-tellurite glass surface under repetitive femtosecond laser irradiation in a regime where cumulative effects lead to a localized melting. Specifically, we show that self-organized perio ...

2021

Quantum vibronic effects on the electronic properties of solid and molecular carbon

Michele Ceriotti, François Gygi, Han Yang

We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In addition to avoidi ...

AMER PHYSICAL SOC2021

Optical gap and fundamental gap of oligoynes and carbyne

Anne-Clémence Corminboeuf, Holger Frauenrath, Jan Cornelius Brauer, Stephen Schrettl, Laurent Alexis Clément Vannay, Eric Albert Georges Bremond, Emmanuel Romaric Contal

The optoelectronic properties of various carbon allotropes and nanomaterials have been well established, while the purely sp-hybridized carbyne remains synthetically inaccessible. Its properties have therefore frequently been extrapolated from those of def ...

Nature Research2020

TiO2- based ceramics, from basic science to applications

Nanomaterials and nanoparticles are nowadays used in a wide range of applications; from sunscreens, paint and food industry to catalytic processes, lighting, TV's and displays, their presence is percolating in our daily life. New applications rise every da ...

EPFL2020

Structural, electronic, elastic, power, and transport properties of beta-Ga2O3 from first principles

Samuel Poncé, Feliciano Giustino

We investigate the structural, electronic, vibrational, power, and transport properties of the beta allotrope of Ga2O3 from first principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering, in agreement with exper ...

2020

Heat-transfer at the interface between a metal and a non-metal: influence of ultra-thin interlayers, interface chemistry and atomic order

Maïté Blank

The Thermal Boundary Conductance (TBC) at the interface between metals and dielectrics is of key importance for heat transport in structures heterogeneous on a scale from 100 µm downwards. In this thesis the TBC of a large number of metal/dielectric couple ...

EPFL2019

Combining experiments and modeling to explore the solid solution strengthening of high and medium entropy alloys

William Curtin, Céline Varvenne

The mechanical properties due to solid solution strengthening are explored within the single phase face-centered cubic (fcc) domain of the Co-Cr-Fe-Mn Ni high entropy alloy (HEA) system. This is achieved by combining an efficient and reproducible metallurg ...

2019

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Berend Smit, Daniele Ongari, Kevin Maik Jablonka

Molecular simulations with periodic boundary conditions require the definition of a certain cutoff radius, r(c) beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases the use of tail corrections is well-establ ...

2019

Thermal stability of nanometric TiC-carbon composites: effects of carbon allotropes and Zr milling impurities

Paul Bowen

In the ISOL (Isotope Separator OnLine) method a target at high temperatures (up to 2300 degrees C), is bombarded with high energy protons in order to produce isotopes through nuclear reactions which are simultaneously extracted from the target, ionized and ...

2018

Performance of Carbon Nano-Scale Allotropes in Detecting Midazolam and Paracetamol in Undiluted Human Serum

Giovanni De Micheli, Nima Aliakbarinodehi, Sandro Carrara, Francesca Stradolini, Irene Taurino, Ioulia Tzouvadaki, Sattar Akbari Nakhjavani

Nano-materials are highly exploited to enhance sensing performance of electrochemical electrodes by increasing the Electro-Active Surface Area (EASA). In this work, an analytical calculation of the deposited EASA is presented and experimentally validated b ...

2018

Titanium carbide-carbon porous nanocomposite materials for radioactive ion beam production : processing, sintering and isotope release properties

João Pedro Fernandes Pinto Ramos

The Isotope Separator OnLine (ISOL) technique is used at the ISOLDE - Isotope Separator OnLine DEvice facility at CERN, to produce radioactive ion beams for physics research. At CERN protons are accelerated to 1.4 GeV and made to collide with one of two ta ...

EPFL2017

Atomic Scale Observation of Chemical and Electronic Properties of Metal-Oxide Surfaces

Christian Alexander Stephan Dette

To meet the future global energy demand - an estimated additional 10 terawatts (TWs) per year in 2050 - a diversification of energy sources and fuels is needed. Solar energy represents a prominent alternative energy source. An important material for these ...

EPFL2016

Efficient Water Electrolysis Using Ni2P as a Bifunctional Catalyst: Unveiling the Oxygen Evolution Catalytic Properties of Ni2P

Xile Hu, Lucas-Alexandre Stern

The excellent bifunctional catalytic activity of nickel phosphide (Ni2P) for water splitting is reported. Ni2P, an active hydrogen evolving catalyst, is shown to be highly active for oxygen evolution. Only 290 mV of overpotential is required to generate a ...

Schweizerische Chemische Gesellschaft2016

Rational Catalyst Design for Selective Hydrogenations : Nitroarenes and Alkynes as Case Studies

Daniel André Samuel Lamey

Catalyst design for selective hydrogenations is of major importance for the manufacturing of fine chemicals. Catalytic procedure which uses scarce and expensive noble metals is very challenging in terms of exclusive attack of a single functionality or subs ...

EPFL2015

Strength and texture of Pt compressed to 63 GPa

Susannah McGregor Dorfman

Angle-and energy-dispersive X-ray diffraction experiments in a radial geometry were performed in the diamond anvil cell on polycrystalline platinum samples at pressures up to 63 GPa. Observed yield strength and texture depend on grain size. For samples wit ...

Amer Inst Physics2015

Glassy dynamics in the low-temperature inhomogeneous ferromagnetic phase of the quantum spin ice Yb2Sn2O7

Ivica Zivkovic, Julian Piatek

Here we present a detailed muon spin relaxation (mu SR), neutron diffraction, and ac-susceptibility study of Yb2Sn2O7 that shows that despite the onset of ferromagnetic long-range order at T-c approximate to 0.140 K, the low-temperature phase of this mater ...

Amer Physical Soc2014

Quantifying residual hydrogen adsorption in low-temperature STMs

Harald Brune, François Patthey, Donat Fabian Natterer

We report on low-temperature scanning tunneling microscopy observations demonstrating that individual Ti atoms on hexagonal boron nitride dissociate and adsorb hydrogen without measurable reaction barrier. The clean and hydrogenated states of the adatoms a ...

Elsevier2013

Molecular Mechanisms and Proposed Targets for Selected Anticancer Gold Compounds

Angela Casini

Nowadays, gold compounds constitute a family of very promising experimental agents for cancer treatment. Indeed, several gold(I) and gold(III) compounds were shown to manifest outstanding antiproliferative properties in vitro against selected human tumor c ...

2010