Related papers: Theoretical Study of Small (NaI)n Clusters
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters,…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
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 physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…
The excited states of Be-12, Be-14 and B-15 have been studied with a method of antisymmetrized molecular dynamics. In the predicted excited states we find novel molecule-like structures with very exotic clusters such as 6He+8He in Be-14 and…
Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta…
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…
We have studied tunneling into individual Au nanoparticles of estimated diameters 2-5 nm, at dilution refrigerator temperatures. The I-V curves indicate resonant tunneling via discrete energy levels of the particle. Unlike previously…
Small three-dimensional strongly coupled clusters of charged particles in a spherical confinement potential arrange themselves in nested concentric shells. If the particles are immersed into a background plasma the interaction is screened.…
Density-functional theory has been applied to investigate systematics of sodium clusters Na_n in the size range of n= 39-55. A clear evolutionary trend in the growth of their ground-state geometries emerges. The clusters at the beginning of…
Low-energy structures are found on the potential energy surfaces of the neutral, cationic, and anionic gold clusters Au_{5 \leq n \leq 8}^Z (Z = 0, \pm) and on the neutral potential energy surface of Au_9. These structures provide insights…
In this paper, we study nanoparticles with constituent atoms ranging from dozens to hundreds of them. These types of particles display structural and magnetic properties that strongly depend on the number of constituents N. The metal…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
Using a fast and accurate neural network potential we are able to systematically explore the energy landscape of large unit cells of bulk magnesium oxide with the minima hopping method. The potential is trained with a focus on the…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
Cluster structure of 16O,18O and 20O is investigated by the antisymmettrized molecular dynamics (AMD) plus generator coordinate method (GCM). We have found the K^{\pi}=0$_2^+$ and 0$_1^-$ rotational bands of 18O that have the prominent…
The excited states of Be-12, Be-14 and B-15 were studied by an antisymmetrized molecular dynamics method. The theoretical results reproduced the energy levels of recently measured excited states of Be-12, and also predicted rotational bands…
We investigated the relative stability of the amorphous vs crystalline nanoparticles of size ranging between 0.8 and 1.8 nm. We found that, at variance from bulk systems, at low T small nanoparticles are amorphous and they undergo to an…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
We study the formation and growth of equilibrium clusters in a suspension of weakly-charged colloidal particles and small non-adsorbing polymers. The effective potential is characterised by a short-range attraction and a long-range…