Related papers: Shape dynamics during deposit of simple metal clus…
Using a combined quantum mechanical/classical method, we study the dynamics of deposition of small Na clusters on Ar(001) surface. We work out basic mechanisms by systematic variation of substrate activity, impact energy, cluster…
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 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 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 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 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 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…
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 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…
We simulate the collision of atomic clusters with a weakly attractive surface using molecular dynamics in a regime between soft-landing and fragmentation, where the cluster undergoes large deformation but remains intact. As a function of…
We present a microscopic model for Na clusters embedded in raregas matrices. The valence electrons of the Na cluster are described by time-dependent density-functional theory at the level of the local-density approximation (LDA). Particular…
In this study, molecular dynamics simulations were conducted to investigate the relaxation of the internal energy in nano-sized particles and its impact on the nucleation of atomic clusters. Quantum-mechanical potentials were utilized to…
We numerically investigate slow dynamics of a binary mixture of ultrasoft particles interacting with the generalized Hertzian potential. If the softness parameter, $\alpha$, is small, the particles at high densities start penetrating each…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
Depositions of amorphous Lennard-Jones clusters on a crystalline surface are numerically investigated. From the results of the molecular dynamics simulation, we found that the deposited clusters exhibit a transition from multilayered…
Structure and stability of 3 nm size Ag$_{887}$, Au$_{887}$ and Ti$_{787}$ clusters deposited on graphite under soft-landing conditions ($\sim 10^{-3}- 10^0$ eV per atom) are studied by means of molecular dynamics simulations. Parameters…
Two typical morphology of two-dimensional aggregates are considered: compact crystalline clusters and string-like non-compact conformations. Simulated trajectories of both types of aggregates are analysed with fine spatial resolution. While…
Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…
Using molecular dynamics simulation, we investigate the slow dynamics of a supercooled binary mixture of soft particles interacting with a generalized Hertzian potential. At low density, it displays typical slow dynamics near its glass…
In this paper we present experimental results concerning the compaction of a granular assembly of spheres under periodic shear deformation. The dynamic of the system is slow and continuous when the amplitude of the shear is constant, but…