相关论文: Modeling Na clusters in Ar matrices
In an effort to build a stronger microscopic foundation for radiation damage models in gallium arsenide (GaAs), the electronic properties of radiation-induced damage clusters are studied with atomistic simulations. Molecular dynamics…
We describe a systematic study of the synthesis, microstructure and magnetization of hybrid ferromagnet-semiconductor nanomaterials comprised of MnAs nanoclusters embedded in a p-doped GaAs matrix. These samples are created during the in…
We explore theoretically the properties of engineered bimetallic nano-structured superlattices where an array of nano-clusters of a simple (single band) metal are embedded periodically inside another simple metal with a different work…
Using the embedded-atom method, the structure of small copper clusters on Au(111) electrodes has been investigated both by static and dynamic calculations. By varying the size of roughly circular clusters, the edge energy per atom is…
An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…
Using the extended discrete interaction model we investigate the tuneabilty of surface plasmon resonance in alloys and core-shell nanoparticles made from silver and gold. We show that the surface plasmon resonance of these alloys and…
The interaction of intense laser fields with silver and argon clusters is investigated theoretically using a modified nanoplasma model. Single pulse and double pulse excitations are considered. The influence of the dense cluster environment…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
Multipole electron modes beyond the Mie plasmon in atomic clusters are investigated within the time-dependent local density approximation theory (TDLDA). We consider the origin of the modes, their connection with basic cluster properties…
A cluster consisting of many atoms or molecules may be considered, in some circustances, to be a single large molecule with a well defined polarizability. Once the polarizability of such a cluster is known, one can evaluate certain…
Several relevant properties of the Na clusters were studied by using a projected spherical single particle states.The proposed model is able to describe in an unified fashion the spherical and deformed clusters. Photoabsorbtion cross…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…
We employ force-field molecular dynamics simulations to investigate the kinetics of nucleation to new liquid or solid phases in a dense gas of particles, seeded with ions. We use precise atomic pair interactions, with physically correct…
We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the…
Numerical computations of cross sections for quasielastic charge current scattering of neutrino on Oxygen, Argon and Iron in Local Density Approximation (LDA) are presented. We consider processes for a few GeV neutrino energy. We include…
The synthesis of Ag nanoclusters in sodalime silicate glasses and silica was studied by optical absorption (OA) and electron spin resonance (ESR) experiments under both low (gamma-ray) and high (MeV ion) deposited energy density irradiation…
Recent improvements in experimental techniques for preparing ultracold molecules that contain alkali atoms (e.g., Li, Na, and K) have been reported. Based on these advances in ultracold molecules, new searches for the electric dipole moment…
The electronic properties of one-dimensional clusters of N atoms or molecules have been studied. The model used is similar to the Kronig-Penney model with the potential offered by each ion being approximated by an attractive delta function.…
Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were…