Related papers: Electronic-structure-induced deformations of liqui…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
Active-elastic instabilities are common phenomena in the natural world which have the aspect of sudden mechanical morphings. Frequently, the driving force of the instability mechanisms has a chemo-mechanical nature which makes these kind of…
The electronic structure of nanocylinder without and with a small perturbation is investigated with the help of calculation of the local density of states. A continuum gauge field-theory model is used for this purpose. In this model, Dirac…
It is shown that structuring at the microlevel, a previously not described in detail phenomenon, is the intrinsic property of water and aqueous solutions. At room conditions water (including "ultrapure" one) and aqueous solutions are…
The adsorption of Ag$_3$ and Ag$_4$ clusters on the $\alpha$-Al$_2$O$_3$(0001) surface is explored with density functional theory. Within each adsorbed cluster, two different cluster-surface interactions are present. We find that silver…
We show that two-dimensional systems of deformable particles undergo a continuous liquid-hexatic transition upon compression or cooling, but no hexatic-solid transition-even at zero temperature and high density. Numerical simulations reveal…
We propose a dynamical theory of low-temperature shear deformation in amorphous solids. Our analysis is based on molecular-dynamics simulations of a two-dimensional, two-component noncrystalline system. These numerical simulations reveal…
A fluid droplet in general deforms, if subject to active driving, such as a finite slip velocity or active tractions on its interface. We show that these deformations and their dynamics can be computed analytically in a perturbation theory…
We explore the influence of the nanoporous structure on the thermal relaxation of electrons and holes excited by ultrashort laser pulses ($\sim 7$ fs) in thin gold films. Plasmon decay into hot electron-hole pairs results in the generation…
Empirical evidence in heavy fermion, pnictide, and other systems suggests that unconventional superconductivity appears associated to some form of real-space electronic order. For the cuprates, despite several proposals, the emergence of…
Electromagnetic transitions from deformed structures based on $\alpha$ configurations or on heavier clusters are discussed, drawing the link between multiparticle-multihole excited bands and cluster structures. Enhanced E2 and E1…
The role of TCP phases in deformation of superalloys and steels is still not fully resolved. In particular, the intrinsic deformation mechanisms of these phases are largely unknown including the active slip systems in most of these complex…
The stationary nonempirical simulations of Na+(H2O)n clusters with n in a range of 28 to 51 carried out at the density functional level with a hybrid B3LYP functional and the Born-Oppenheimer molecular dynamics modeling of the size selected…
Gold-silica hybrids are appealing in different fields of applications like catalysis, sensors, drug delivery, and biotechnology. In most cases, the morphology and distribution of the hetero-units play significant roles in their functional…
The dynamic magnetic properties of the distorted perovskite system La{0.7-x}Y{x}Ca{0.3}MnO{3} (0 <= x <= 0.15) have been investigated by ac-susceptibility and dc magnetization measurements, with emphasis on relaxation and aging studies.…
Deuterated imidazole (IM) molecules, dimers and trimers formed in liquid helium nanodroplets are studied by the electrostatic beam deflection method. Monitoring the deflection profile of (IM)D+ provides a direct way to establish that it is…
A unique property of size-resolved metal nanocluster particles is their "superatom"-like electronic shell structure. The shell levels are highly degenerate, and it has been predicted that this can enable exceptionally strong…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
The structure of a simple liquid may be characterised in terms of ground state clusters of small numbers of atoms of that same liquid. Here we use this sensitive structural probe to consider the effect of a liquid-vapour interface upon the…
We use molecular dynamics with an embedded atom potential to study the behavior of palladium nanoclusters near the melting point in the microcanonical ensemble. We see transitions from both fcc and decahedral ground state structures to…