相关论文: Size and charge effects on the deposition of Na on…
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…
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 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…
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 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…
The neutralization of low energy Na$^+$ and Li$^+$ ions scattered from Au nanoclusters formed by deposition onto oxide surfaces decreases as the cluster size increases. An explanation for this behavior is provided here, which is based on…
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,…
The utility of a continuous beam of He droplets for the assembly and surface deposition of Ag clusters, <N(Ag)> ~ 300 - 6 000, is studied with transmission electron microscopy. Images of the clusters on amorphous carbon substrates obtained…
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 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…
The static electric dipole polarizability of $\mathrm{Na_N}$ clusters with even N has been calculated in a collective, axially averaged and a three-dimensional, finite-field approach for $2\le N \le 20$, including the ionic structure of the…
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
We have reported the dependence of projectile mass along with the chemical reactivity and nonlinear effects on ion beam induced nano structure formation when 8 keV He1+, N1+, O1+, Ar1+ atomic ions and 16 keV N21+ and O21+ molecular ions are…
Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental…
Low energy alkali ion scattering is used to investigate the deposition of Au onto a single layer of graphene grown onto Ni(111) by chemical vapor deposition. The yield of 3.0 keV Na$^+$ singly scattered from Au as a function of coverage…
The surface composition of charged Lennard-Jones clusters A$_N^{n+}$, composed of N particles (55 \leq N \leq 1169) among which n are positively charged with charge q, thus having a net total charge Q = nq, is investigated by Monte Carlo…
We report a Monte Carlo simulation of deposition of magnetic particles on a one-dimensional substrate. Incoming particles interact with those that are already part of the deposit via a dipole-dipole potential. The strength of the dipolar…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
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…
The neutralization probability of low energy Na$^{+}$ ions scattered from In- and As-rich InAs(001) surfaces is measured by time-of-flight spectroscopy. It is found that the neutralization probability for projectiles scattered from As sites…