相关论文: Work functions, ionization potentials, and in-betw…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of…
Intense light with frequencies above typical atomic or molecular ionization potentials as provided by free-electron lasers couples many photons into extended targets such as clusters and biomolecules. This implies, in contrast to…
Aims. In this paper we study the influence of the ionizing cluster mass on the emission line spectrum of Hii regions in order to determine the influence of low mass clusters on the integrated emission line spectra of galaxies. Methods. For…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation treatment(EDFT), which is needed to map fixed-nuclei…
Scanning Kelvin probe microscopy (SKPM) is a powerful technique for macroscopic imaging of the electrostatic potential above a surface. Though most often used to image work-function variations of conductive surfaces, it can also be used to…
A major challenge for Atom Probe Tomography (APT) quantification is the inability to decouple ions which possess the same mass/charge-state ($m/n$) ratio but a different mass. For example, $^{75}{\rm{As}}^{+}$ and $^{75}{\rm{As}}{_2}^{2+}$…
The multiphoton ionization rate of molecules depends on the alignment of the molecular axis with respect to the ionizing laser polarization. By studying molecular frame photo-electron angular distributions from N$_2$, O$_2$ and benzene, we…
We present a theoretical study of the dynamics of a tip scanning a graphite surface as a function of the applied load. From the analysis of the lateral forces, we extract the friction force and the corrugation of the effective tip-surface…
In addition to electronic polarization or charge redistribution, the shape of neutral conjugated molecules yields position-dependent ionization potentials and electron affinities in organic thin films. Self-consistent I(n) and A(n) are…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
It has been shown that to calculate the parameters of the electrostatic field of the ion crystal lattice it sufficient to take into account ions located at a distance of 1-2 lattice spacings. More distant ions make insignificant…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
Molecular excitations in the liquid-phase environment are renormalized by the surrounding solvent molecules. Herein, we employ the GW approximation to investigate the solvation effects on the ionization energy of phenol in various solvent…
Our exact theory for continuous harmonic perturbation of a one dimensional model atom by parametric variations of its potential is generalized for the cases when a) the atom is exposed to short pulses of an external harmonic electric field…
Combining three numerical methods (forward flux sampling, seeding of droplets, and finite size droplets), we probe the crystallization of hard spheres over the full range from close to coexistence to the spinodal regime. We show that all…
Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…
Properties of metals are fundamentally determined by their electron behavior, which is largely reflected by the electron work function ($\varphi $). Recent studies have demonstrated that many properties of metallic materials are directly…
We discuss the electromagnetic properties of both a charged free particle, and a charged particle bounded by an harmonic potential, within collapse models. By choosing a particularly simple, yet physically relevant, collapse model, and…