相关论文: Electronic entropy, shell structure, and size-evol…
To understand the electronic shell- and supershell-structure in large metal clusters we have performed self-consistent calculations in the homogeneous, spherical jellium model for a variety of different materials. A scaling analysis of the…
Phase diagrams exhibiting extended solid-solution and lens-like melting are often reproduced using ideal solutions, where ideal mixing considers a fully random configurational entropy of mixing. In the field of irreversible thermodynamics,…
Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
This pedagogical review presents the Shell Correction Method (SCM) and variants thereof, appropriate for describing shape deformations and electronic shell effects, energetics and decay pathways of metal-cluster fragmentation processes…
Correlations reduce the configurational entropies of liquids below their ideal gas limits. By means of first principles molecular dynamics simulations, we obtain accurate pair correlation functions of liquid metals, then subtract the mutual…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
We review the behavior of the entropy per particle in various two-dimensional electronic systems. The entropy per particle is an important characteristic of any many body system that tells how the entropy of the ensemble of electrons…
We present first results on the cooling properties derived from Chandra X-ray observations of 83 high-redshift (0.3 < z < 1.2) massive galaxy clusters selected by their Sunyaev-Zel'dovich signature in the South Pole Telescope data. We…
Within the standard framework of structure formation, where clusters and groups of galaxies are built up from the merging of smaller systems, the physical properties of the intracluster medium, such as the gas temperature and the total…
The existence of macroscopic shell structure of submicron metal clusters is known for several decades. Since the most studies provide theoretical analysis for clusters of spherical shape, the electron density inhomogeneities caused by shell…
A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters, Na_n, in the size range of n= 8 to 50 are carried out. The simulations are performed using density-functional molecular-dynamics with…
Electronic and optical properties of silver clusters were calculated using two different \textit{ab initio} approaches: 1) based on all-electron full-potential linearized-augmented plane-wave method and 2) local basis function…
Motivated by recent experimental data on thin film superconductors and oxide interfaces we propose a random-resistor network apt to describe the occurrence of a metal-superconductor transition in a two-dimensional electron system with…
The thermodynamics of the diffuse, X-ray emitting gas in clusters of galaxies is linked to the entropy level of the intra cluster medium. In particular, models that successfully reproduce the properties of local X-ray clusters and groups…
We model shell formation of core-shell noble metal nanoparticles. A recently developed kinetic Monte Carlo approach is utilized to reproduce growth morphologies realized in recent experiments on core-shell nanoparticle synthesis, which…
Observations of the evolution of the galaxy cluster X-ray luminosity function suggest that the entropy of the intra-cluster medium plays a significant role in determining the development of cluster X-ray properties. I present a theoretical…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…