Related papers: Stone-Wales Transformation Paths in Fullerene C60
We investigate coherent and incoherent tunneling phenomena in conditions of crossing diabatic potentials. We consider a model of two crossing parabolic diabatic potentials with an independent of coordinates constant adiabatic coupling. As a…
The elastocaloric effect (eCE), referring to the thermal effect triggered by a uniaxial stress, provides a promising and versatile routine for green and high efficient thermal management. However, current eCE materials generally suffer from…
Geometric optimization and electronic properties of Stone-Wales defective antimonene nanotubes are calculated by the method of first -principle calculations based on density functional theory. Various nanotubes are investigated according to…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
The discovery of the C60 fullerene opened new horizons to design carbon nanostructures with targeted electronic structure as well as transport and optical properties. For example, endohedral 12C60 molecules were proposed as candidates for…
A directed polymer is considered on a flat substrate with randomly located parallel ridges. It prefers to lie inside wide regions between the ridges. When the transversel width $W=\exp(\lambda L^{1/3})$ is exponential in the longitudinal…
Growth parameters play a significant role in the crystal quality and physical properties of layered materials. Here we present a case study on a van der Waals magnetic NbFeTe2 material. Two different types of polymorphic NbFeTe2 phases,…
When subjected to electro-mechanical loading, ferroelectrics see their polarization evolve through the nucleation and evolution of domains. Existing mesoscale phase-field models for ferroelectrics are typically based on a gradient-descent…
Since many years, sub-60mV/decade switching has been reported in ferroelectric FETs. However, thus far these reports have lacked full physical explanation since they typically use a negative capacitance in the ferroelectric layer to be able…
We propose a model describing the interatomic interaction at the interface between fullerene $\mathrm{C}_{60}$ and aluminum. Using the density functional theory, we calculate the binding energy and the fullerene's position on the…
Langer theory of metastability provides a description of the lifetime and properties of the metastable phase of the Ising model field-driven transition, describing the magnetic field-driven transition in ferromagnets and the chemical…
Self-consistent field theory is used to determine structural and energetic properties of metastable intermediates and unstable transition states involved in the standard stalk mechanism of bilayer membrane fusion. A microscopic model of…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
A general expression was obtained for the dynamic energy of the van der Waals interaction of a neutral atom with a flat slit whose walls are characterized by a frequency-dependent dielectric permittivity. The interaction of cesium atoms…
In this paper we investigate quantum metastability of a particle trapped in between an infinite wall and a square barrier, with either a time-periodically oscillating barrier (Model A) or bottom of the well (Model B). Based on the Floquet…
Crystals form regular and robust structures that under extreme conditions can melt and recrystallize into different arrangements in a process that is called crystal metamorphism. While crystals exist due to the breaking of a continuous…
We review the results of our research on damage mechanisms in materials irradiated with femtosecond free-electron-laser (FEL) pulses. They were obtained using our hybrid approach, XTANT (X-ray-induced Thermal And Nonthermal Transitions).…
Context. Comets are small celestial bodies made of ice, dust, and rock that orbit the Sun. Understanding their behavior as they warm up at perihelion unveils many pieces of information about the interior and general morphology of the ices…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…