Related papers: Studies on Size Dependent Structures and Optical P…
In this paper, we employ evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n=1-9), within…
Covariant density functional theory (CDFT) is a modern theoretical tool for the description of nuclear structure phenomena. The current investigation aims at the global assessment of the accuracy of the description of the ground state…
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…
Self-assembled dendronized CdS nanoparticles have been attracting considerable attention because of their photoluminescence properties depending on annealing treatments. In this study, their annealing-induced self-assembled structure was…
The quantum dots of semiconductor display novel and interesting phenomena that have not been in the bulk material. The color tunability is one of the most attractive characteristics in II-VI semiconductor nanoparticles such as CdS, ZnS,…
Herein, the structure and stability of double icosahedron Ag$_{17}$M$_2$ (M = Ni, Cu, Zn) clusters are investigated using density functional theory (DFT) computations. The results indicate that the clusters favor endohedral configurations…
Colloidal quantum dots (cQDs) are now a mature nanomaterial with optical properties customizable through varying size and composition. However, their use in optical devices is limited as they are not widely available in convenient forms…
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…
Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in…
The new structures, Cmc2$_1$-Si$_2$P$_2$X (X=S, Se, Te, and Po), are predicted, and their mechanical, electronic and optical properties are investigated with the density functional theory, by first principles calculations. The elastic…
We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were…
In the last decade, computational studies of liquid water have mostly concentrated on ground state properties. However recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and…
High resolution $N$-body simulations for variants of the CDM model are used to derive the redshift dependence of galaxy formation and of galaxy correlation functions. The reconstructed power spectra and clustering properties provide a…
In this paper we investigate, using high resolution N-body simulations, the density profiles and the morphologies of galaxy clusters in seven models of structure formation. We show that these properties of clusters are closely related to…
The mass spectra of gas-phase clusters in cluster beams have a rich structure where the relative heights of the peaks compared to peaks corresponding to clusters of neighbor sizes reveal the stability of the clusters as a function of the…
We study nanoelectromechanical resonators fabricated from suspended flakes of NbSe$_2$ (thickness$\sim$30-50 nm) to probe charge density wave (CDW) physics at nanoscale. Variation of elastic and electronic properties accompanying the CDW…
Water-soluble nanocomposites based on CdSe/ZnS quantum dots (QDs) and hydrophobic tetraphenylporphyrin (TPP) molecules passivated by chitosan (CS) have been formed. Magnetic circular dichroism (MCD) spectra evidence TPP presence in both…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
In this experimental work, the thermodynamics and self-organization of classical two-dimensional Coulomb clusters are studied as a function of the cluster size. The experiments are carried out in a DC glow discharge Argon plasma in the…
An ensemble of inelastically colliding grains driven by a vibrating wall in 2D exhibits density clustering. Working in the limit of nearly elastic collisions and employing granular hydrodynamics, we predict, by a marginal stability…