Concept

Binding energy

Related publications (32)

Understanding How Ligand Functionalization Influences CO2 and N-2 Adsorption in a Sodalite Metal-Organic Framework

Michele Ceriotti, Wendy Lee Queen, Pascal Alexander Schouwink, Mehrdad Asgari, Olga Trukhina, Ilia Kochetygov, Rocio Semino Barbaresi

In this work, a detailed study is conducted to understand how ligand substitution influences the CO, and N-2 adsorption properties of two highly crystalline sodalite metal-organic frameworks (MOFs) known as Cu-BTT (BTT-3 = 1,3,5-benzenetristetrazolate) and ...

AMER CHEMICAL SOC2020

Atomic-scale defects in the two-dimensional ferromagnet CrI3 from first principles

Michele Pizzochero

The family of atomically thin magnets holds great promise for a number of prospective applications in magneto-optoelectronics, with CrI3 arguably being its most prototypical member. However, the formation of defects in this system remains unexplored to dat ...

IOP PUBLISHING LTD2020

Insight into the electronic structure of semiconducting epsilon-GaSe and epsilon-InSe

Marco Grioni, Helmuth Berger, Alberto Crepaldi, Daniela Pacilè

Metal monochalcogenides (MX) have recently been rediscovered as two-dimensional materials with electronic properties highly dependent on the number of layers. Although some intriguing properties appear in the few-layer regime, the carrier mobility of MX co ...

AMER PHYSICAL SOC2020

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Alfredo Pasquarello, Stefano Falletta, Julia Anna Wiktor

We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion of the self-interaction corrections for the stability of small electron polarons in this material. W ...

AMER CHEMICAL SOC2020

Structure evolution, bandgap, and dielectric function in La-doped hafnium oxide thin layer subjected to swift Xe ion irradiation

Philippe Buffat, Elena Suvorova Buffat

High-resolution transmission electron microscopy, electron diffraction, and electron energy-loss spectroscopy provide information on the structural evolution, dielectric function, and bandgap values of nanocrystalline 10nm thick lanthanum doped hafnia (La: ...

AMER INST PHYSICS2020

Generation and observation of fast deuterium ions and fusion-born alpha particles in JET D-He-3 plasmas with the 3-ion radio-frequency heating scenario

Henri Weisen, Javier García Hernández, Alberto Mariani, Samuele Mazzi

Dedicated experiments to generate energetic D ions and D-(3) He fusion-born alpha particles were performed at the Joint European Torus (JET) with the ITER-like wall (ILW). Using the 3-ion D-(D-NBI)-(3) He radio frequency (RF) heating scenario, deuterium io ...

IOP Publishing Ltd2020

Transient domains of ordered water induced by divalent ions lead to lipid membrane curvature fluctuations

Sylvie Roke, Orly Bagunu Tarun, Halil Ibrahim Okur

Cations influence the electrostatic, chemical and mechanical properties of lipid bilayers. Here, label-free second harmonic microscopy shows that cation-induced transient ordering of water also plays a role in driving membrane curvature fluctuations, linki ...

NATURE PUBLISHING GROUP2020

Isospin Amplitudes in Λ0b→J/ψΛ(Σ0) and Ξ0b→J/ψΞ0(Λ) Decays

Lesya Shchutska, Olivier Schneider, Aurelio Bay, Yiming Li, Guido Haefeli, Frédéric Blanc, Christoph Frei, Tatsuya Nakada, Michel De Cian, Luca Pescatore, Elena Graverini, Veronica Sølund Kirsebom, François Fleuret, Matthieu Philippe Luther Marinangeli, Minh Tâm Tran, Pietro Marino, Renato Quagliani, Federico Leo Redi, Federico Betti, Plamen Hristov Hopchev, Guido Andreassi, Aravindhan Venkateswaran, Violaine Bellée, Luis Miguel Garcia Martin, Maria Vieites Diaz, Vitalii Lisovskyi, Olivier Göran Girard, Preema Rennee Pais, Elisabeth Maria Niel, Pavol Stefko, Jian Wang, Tara Nanut, Mingkui Wang, Maria Elena Stramaglia, Zhirui Xu, Vladimir Macko, Guillaume Max Pietrzyk, Yi Zhang, Lei Zhang, Sebastian Schulte, Lino Ferreira Lopes, Ho Ling Li, Surapat Ek-In, Mark Tobin, Carina Trippl, Sara Celani, Niko Neufeld, Ana Bárbara Rodrigues Cavalcante, Matthew Needham, Marc-Olivier Bettler, Maurizio Martinelli, Vladislav Balagura, Donal Patrick Hill, Liang Sun, Mirco Dorigo, Xiaoxue Han, Liupan An, Thibaud Humair, Maxime Schubiger, Hang Yin, Yao Zhou, Tommaso Colombo, Evgenii Shmanin, Simone Meloni, Xiaoqing Zhou, Dipanwita Dutta, Zheng Wang, Yi Wang, Hans Dijkstra, Gerhard Raven, Peter Clarke, Frédéric Teubert, Giovanni Carboni, Victor Coco, Adam Davis, Paolo Durante, Wenyu Zhang, Yu Zheng, Anton Petrov, Maxim Borisyak, Feng Jiang, Zhipeng Tang, Xuan Li, Alexey Boldyrev, Almagul Kondybayeva, Hossein Afsharnia

Ratios of isospin amplitudes in hadron decays are a useful probe of the interplay between weak and strong interactions and allow searches for physics beyond the standard model. We present the first results on isospin amplitudes in b-baryon decays, using da ...

AMER PHYSICAL SOC2020

Band Gap of Atomically Precise Graphene Nanoribbons as a Function of Ribbon Length and Termination

Christoph Leopold Talirz, Daniele Passerone

We study the band gap of finite NA=7 armchair graphene nanoribbons (7-AGNRs) on Au(111) through scanning tunneling microscopy/spectroscopy combined with density functional theory calculations. The band gap of 7-AGNRs with lengths of 8 nm and more is conver ...

WILEY-V C H VERLAG GMBH2019

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

AMER CHEMICAL SOC2019

Picture of the wet electron: a localized transient state in liquid water

Alfredo Pasquarello, Francesco Ambrosio, Michele Pizzochero

A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic observations, but its binding energy and atomic structure have remained highly ...

2019

Nonequilibrium exciton physics in hybrid lead-halide perovskites and anatase titanium dioxide

Tania Palmieri

The strength of the electron-hole interaction in bulk semiconductors is not only determined by the dielectric environment, but also depends on the presence of other quasiparticles - free charge carriers or phonons - that populate the system. In the former ...

EPFL2019