Related papers: Theoretical Study of Small (NaI)n Clusters
A computational study of the doping of alkali halide crystals (AX: A = Na, K; X = Cl, Br) by ns2 cations (Ga+, In+ and Tl+) is presented. Active clusters of increasing size (from 33 to 177 ions) are considered in order to deal with the…
Cryogenic cluster beam experiments have provided crucial insights into the evolution of the metallic state from the atom to the bulk. Surprisingly, one of the most fundamental metallic properties, the ability of a metal to efficiently…
Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers…
Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted…
Using variable temperature scanning tunneling microscopy and dI/dz barrier height spectroscopy, the structure of water on h-BN/Rh(111) nanomesh has been investigated. Below its desorption temperature, two distinct phases of water…
A multi-channel algebraic scattering theory has been used to study the properties of nucleon scattering from 12C and of the sub-threshold compound nuclear states, accounting for properties in the compound nuclei to ~10 MeV. All compound and…
The stable clustering hypothesis is a key analytical anchor on the nonlinear dynamics of gravitational clustering in cosmology. It states that on sufficiently small scales the mean pair velocity approaches zero, or equivalently, that the…
The objective of this research is to explore the formation/binding energetics and length scales associated with the interaction between He$_n$V clusters and grain boundaries in bcc $\alpha$-Fe. In this work, we calculated formation/binding…
Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, closed packed 2D…
The origin of weakly bound objects like clusters and hypernuclei, observed in heavy-ion collisions, is of theoretical and experimental interest. It is in the focus of the experiments at RHIC and LHC since it is not evident how such weakly…
The interaction of ionizing radiation with nanometric targets is a field of interest for many branches of science such as: radiology, oncology, radiation protection and nanoelectronics. A new experimental technique known as nanodosimetry…
Geometry, electronic structure, and magnetic properties of TMNan (TM=Cr-Ni; n = 4-7) clusters are studied within a gradient corrected density functional theory (DFT) framework. Two complementary approaches, the first adapted to all-electron…
We determined the structures of silicon clusters in the 11-14 atom size range using the tight-binding molecular dynamics method. These calculations reveal that \Si{11} is an icosahedron with one missing cap, \Si{12} is a complete…
We explore the occurrence of low-energy and low-temperature transient cluster burrowing leading to intact cluster inclusions. In particular, the anomalously fast (ballistic) Pt nanocluster implantation into Al and Ti substrates has been…
The amount of light produced by nuclear recoils in scintillating targets is strongly quenched compared to that produced by electrons. A precise understanding of the quenching factor is particularly interesting for WIMP searches and…
We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk germanium can be described by this model to…
The molecular coordination complex NiI$_2$(3,5-lut)$_4$ [where (3,5-lut) $=$ (3,5-lutidine) $=$ (C$_7$H$_9$N)] has been synthesized and characterized by several techniques including synchrotron X-ray diffraction, ESR, SQUID magnetometry,…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…
Clustering and dynamics of nano-sized particles (nano dust) is investigated using high-resolution ($1024^3$) simulations of compressible isothermal hydrodynamic turbulence, intended to mimic the conditions inside cold molecular clouds in…