Publication

Thermal contraction and disordering of the Al(110) surface

Related publications (33)

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

NATURE RESEARCH2021

Molecular Origin of the Asymmetric Photoluminescence Spectra of CsPbBr3 at Low Temperature

Ursula Röthlisberger, Ariadni Boziki, Mohammad Ibrahim Dar, Gwénolé Jean Jacopin

CsPbBr3 has received wide attention due to its superior emission yield and better thermal stability compared to other organic-inorganic lead halide perovskites. In this study, through an interplay of theory and experiments, we investigate the molecular ori ...

2021

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

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The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

AMER CHEMICAL SOC2019

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Michele Ceriotti, Mariana Rossi Carvalho

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of t ...

2018

Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials

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Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mecha ...

EPFL2016

Thermal induced structural properties of silver(I) sulphate (Ag2SO4)

Philip Pattison

The crystal structures of silver(I) sulphate, Ag2SO4, have been investigated as a function of temperature. A main feature is the phase transition from the low-temperature ordered phase, F ddd, to the high-temperature disordered phase, P63/mmc. In particula ...

Wiley-Blackwell2016

Dipole codes attractively encode glue functions

Massimo Mastrangeli

Dipole words are sequences of magnetic dipoles, in which alike elements repel and opposite elements attract. Magnetic dipoles contrast with more general sets of bonding types, called glues, in which pairwise bonding strength is specified by a glue function ...

2016

Anisotropic transport properties of tungsten disulfide

László Forró, Richard Gaal, Helmuth Berger, Bálint Náfrádi, Andrea Pisoni, Jacim Jacimovic

Single crystals of WS2 were prepared by chemical vapor transport method using sulfur as a transport agent. Measurements of electrical resistivity, Seebeck coefficient and thermal conductivity as a function of temperature, along the in-plane and the out-of- ...

Pergamon-Elsevier Science Ltd2016

Thermodynamic properties of average-atom interatomic potentials for alloys

William Curtin, Wolfram Georg Nöhring

The atomistic mechanisms of deformation in multicomponent random alloys are challenging to model because of their extensive structural and compositional disorder. For embedded-atom-method interatomic potentials, a formal averaging procedure can generate an ...

Institute of Physics2016

Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Davide Colleoni

The band alignment at the interface between GaAs and amorphous Al2O3 is studied through the use of hybrid functionals. For the oxide component, a disordered model is generated through density-functional molecular dynamics. The achieved structure shows good ...

American Institute of Physics2015

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