相关论文: Deposition of Na Clusters on MgO(001)

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…

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 discuss the dynamical deposition of the Na atom, the Na$^+$ in and the Na$_6$ cluster on finite Ar clusters mocking up an infinite Ar surface. We analyze this scenario as a function of projectile initial kinetic energy and of the size…

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…

Low-energy deposition of neutral Pd_N clusters (N=2-7 and 13) on a MgO(001) surface F-center (FC) was studied by spin-density-functional molecular dynamics simulations. The incident clusters are steered by an attractive "funnel" created by…

The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…

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,…

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…

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…

We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…

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…

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…

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 study the composition dependent evolution of geometric and magnetic structures of MnO clusters within density functional theory. A systematic and extensive search through the potential energy surface is performed to identify the correct…

By means of density functional theory we have undertaken a structural, electronic and magnetic survey of the adsorption of the Fe_xPt_y(x,y=<4) clusters on MgO (001) surface under the generalized gradient approximation. We have tested…

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 structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…

We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…

The growth of Fe nanoclusters on the Ge(001) surface has been studied using lowtemperature scanning tunnelling microscopy (STM) and density functional theory (DFT) calculations. STM results indicate that Fe nucleates on the Ge(001) surface,…

Effects of alloying on the electronic and magnetic properties of Mn$_{x}$Co$_{y}$ ($x+y$=$n$=2-5; $x$=0-$n$) and Mn$_2$Co$_{11}$ nanoalloy clusters are investigated using the density functional theory (DFT). Unlike the bulk alloy, the…