Related papers: Surface single-molecule dynamics controlled by ent…
The fluid and solid equations of state for hard parallel squares and cubes are reinvestigated here over a wide range of densities. We use a novel single-speed version of molecular dynamics. Our results are compared with those from earlier…
Experimental and theoretical results about entropy limits for macroscopic and single-particle systems are reviewed. It is clarified when it is possible to speak about a quantum of entropy, given by the Boltzmann constant k, and about a…
Strongly correlated topological surface states are promising platforms for next-generation quantum applications, but they remain elusive in real materials. The correlated Kondo insulator SmB$_6$ is one of the most promising candidates, with…
We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…
Topological crystalline insulators represent a novel topological phase of matter in which the surface states are protected by discrete point group-symmetries of the underlying lattice. Rock-salt lead-tin-selenide alloy is one possible…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
The adsorption and diffusion of hydrogen atoms on Cu(001) are studied using first-principles calculations. By taking into account the contribution of zero-point energy (ZPE), the originally identical barriers are shown to be different for H…
A system of neutral atoms trapped in an optical lattice and dispersively coupled to the field of an optical cavity can realize a variation of the Bose-Hubbard model with infinite-range interactions. This model exhibits a first order quantum…
We study various models of independent particles hopping between energy `traps' with a density of energy barriers $\rho(E)$, on a $d$ dimensional lattice or on a fully connected lattice. If $\rho(E)$ decays exponentially, a true dynamical…
The development of advanced quantum technologies and the quest for a deeper understanding of many-particle quantum mechanics requires control over the quantum state of interacting particles to a high degree of fidelity. However, the quickly…
Experiments in bulk water confirm the existence of two local arrangements of water molecules with different densities, but, because of inevitable freezing at low temperature $T$, can not ascertain whether the two arrangements separate in…
Scanning tunneling microscopy (STM) and spectroscopy (STS) in combination with density functional theory (DFT) calculations are employed to study the surface and subsurface properties of the metastable phase of the phase change material…
Using molecular dynamic simulations we study three families of continuous core-softened potentials consisting of two length scales: a shoulder scale and an attractive scale. All the families have the same slope between the two length scales…
The concept of entropy has been pivotal in the formulation of thermodynamics. For systems driven away from thermal equilibrium, a comparable role is played by entropy production and dissipation. Here we provide a comprehensive picture how…
The breaking of a chemical bond is fundamental in most chemical reactions. To understand chemical processes in heterogeneous catalysis or on-surface polymerization the study of bond dissociation in molecules adsorbed on crystalline surfaces…
We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…
The controlled and reversible interconversion between the free-base and the doubly dehydrogenated form of a 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin molecule in an ordered array is demonstrated. This is achieved through voltage pulses by…
In the current research, we investigate the concept of spontaneously nonequilibrium dimension (SND), and show that a SND-based system can break the second law of thermodynamics. The main characteristic of the SND is the inherent…
We describe a generalized algorithm for evaluating the steady-state solution of the density matrix equation of motion, for the pump-probe scheme, when two fields oscillating at different frequencies couple the same set of atomic transitions…
We present first-principles total-energy electronic-structure calculations that provide the microscopic mechanism of the adatom interchange reaction on the Sn- and Pb-covered Ge(111)-(2x8) and the Sb-covered Si(111)-(7x7) surfaces with and…