相关论文: Predicting the chemical stability of monatomic cha…
We present a numerical model allowing to determine the electron and lattice temperature dynamics in a gold nanoparticle under subpicosecond pulsed excitation, as well as that of the surrounding medium. For this, we have used the…
We characterize the energy loss of the non-equilibrium electron system in individual metallic single-walled carbon nanotubes at low temperature. Using Johnson noise thermometry, we demonstrate that, for a nanotube with ohmic contacts, the…
Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…
Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded…
Most chemical reactions are cascade reactions in which a series of transient intermediates appear and disappear stochastically over an extended period. The mechanisms of such reactions are challenging to study, even in ultrafast pump-probe…
Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta…
Supersonic beams of hydrogen atoms, prepared selectively in Rydberg-Stark states of principal quantum number $n$ in the range between 25 and 35, have been deflected by 90$^\circ$, decelerated and loaded into off-axis electric traps at…
In this article we investigate the long time behavior of solutions to a class of infinitely many master equations defined from transition rates that are suitable for the description of a quantum system approaching thermodynamical…
The development of room-temperature sensing devices for detecting small concentrations of molecular species is imperative for a wide range of low-power sensor applications. We demonstrate a room-temperature, highly sensitive, selective, and…
Condensation processes, which are responsible for the main chemical differences between gas and solids in the Galaxy, are the major mechanisms that control the cycle of dust from evolved stars to planetary systems. However, they are still…
Atomic clocks play a crucial role in timekeeping, communications, and navigation systems. Recent efforts enabled by heterogeneous MEMS integration have led to the commercial introduction of Chip-Scale Atomic Clocks (CSAC) with a volume of…
An overview is presented of the various phases predicted to occur when gases are absorbed within a bundle of carbon nanotubes. The behavior may be characterized by an effective dimensionality, which depends on the species and the…
The steady state behavior of thermodynamically supercritical natural circulation loops (NCLs) is investigated in this work. Experimental steady state results with supercritical carbon dioxide are presented for reduced pressures in the range…
We study the stability and structure of self-assembled atomic chains on Si(111) induced by monovalent, divalent and trivalent adsorbates, using first-principles total-energy calculations and scanning tunneling microscopy. We find that only…
The crystal structure of Na0.5CoO2, determined by powder neutron diffraction, is reported. The structure consists of layers of edge-shared CoO6 octahedra in a triangular lattice, with Na ions occupying ordered positions in the interleaving…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of full shells. The original embedded atom method (EAM) was compared to the more…
Semiclassical instanton theory is a form of quantum transition-state theory which can be applied to computing thermal reaction rates for complex molecular systems including quantum tunneling effects. There have been a number of attempts to…
Dimensions and molecular structure play pivotal roles in the principle of heat conduction. The dimensional characteristics of solution within nanoscale systems depend on the degrees of confinement. However, the influence of such variations…
This work presents a fully physical model of the hydrogen diffusion and trapping kinetics in metals, integrating permeation and thermal desorption within a unified framework. Based on the McNabb and Foster approach, it requires only binding…
Nanostructuring on length scales corresponding to phonon mean free paths provides control over heat flow in semiconductors and makes it possible to engineer their thermal properties. However, the influence of boundaries limits the validity…