Related papers: Modeling Na clusters in Ar matrices
We investigate the dynamics of Na clusters embedded in Ar matrices. We use a hierarchical approach, accounting microscopically for the cluster's degrees of freedom and more coarsely for the matrix. The dynamical polarizability of the Ar…
We discuss microscopic mechanisms of the violent dynamics following strong laser excitation of a metal cluster embedded in a rare gas matrix, taking as test case Na$_8$@Ar$_434$. This covers at least two aspects : first, it represents the…
We discuss the structural properties and optical response of a small Na cluster inside rare gas (RG) matrices of Ne, Ar, or Kr atoms. The mixed systems are described with a hierarchical model, treating the cluster at a quantum mechanical…
Using a combined quantum mechanical/classical method, we study the collisions of small Na clusters on large Ar clusters as a model for cluster deposit. We work out basic mechanisms by systematic variation of collision energy, system sizes,…
e analyze the excitation of Ar substrate in contact with Na clusters using a previously developed hierarchical model for the description of the system constituted of a highly reactive metal cluster in contact with a rather inert substrate.…
We investigate the dynamics of deposition of small Na clusters on MgO(001) surface. A hierarchical modeling is used combining Quantum Mechanical with Molecular Mechanical (QM/MM) description. Full time-dependent density-functional theory is…
We investigate the dynamical evolution of a Na$_8$ cluster embedded in Ar matrices of various sizes from N=30 to 1048. The system is excited by an intense short laser pulse leading to high ionization stages. We analyze the subsequent highly…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
We explore from a theoretical perspective angular distributions of electrons emitted from a Na$_8$ cluster after excitation by a short laser pulse. The tool of the study is time-dependent density-functional theory (TDDFT) at the level of…
We present recent theoretical investigations on the dynamics of metal clusters in contact with an environment, deposited of embedded. This concerns soft deposition as well as irradiation of the deposited/embedded clusters by intense laser…
We propose a semi-classical approach based on the Vlasov equation to describe the time-dependent electronic dynamics in a bulk simple metal under an ultrashort intense laser pulse. We include in the effective potential not only the ionic…
Electron energy-loss spectroscopy (EELS) and cathodoluminescence (CL) are widely used experimental techniques for characterization of nanoparticles. The discrete dipole approximation (DDA) is a numerically exact method for simulating…
Nano-particle agglomeration plays an important role in processes such as spray drying and particle flame synthesis. These processes have in common that nano-particles collide at low concentrations and get irreversibly linked at the point of…
The quantum-classical hybrid-description of rare-gas clusters interacting with intense light pulses which we have developed is described in detail. Much emphasis is put on the treatment of screening electrons in the cluster which set the…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
The electronic structure and optical properties of metallic nanoshells are investigated using a jellium model and the Time Dependent Local Density Approximation (TDLDA). An efficient numerical implementation enables applications to…
The atomic and electronic structures of ErAs nanoparticles embedded within a GaAs matrix are examined via cross-sectional scanning tunneling microscopy and spectroscopy (XSTM/XSTS). The local density of states (LDOS) exhibits a finite…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
We study deposition dynamics of Na and Na$_2$ on an Ar substrate, both species neutral as well as charged. The system is modeled by a hierarchical approach describing the Na valence electrons by time-dependent density-functional theory…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…