Related papers: Studies on Size Dependent Structures and Optical P…
We report here investigations on the instability in luminescence of bare (TOPO-stabilized) and CdS- capped CdSe particles under infrared radiation. During photo-thermal annealing the formation of oxide layers on the surfaces of the…
A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within the framework of density-functional theory (DFT),…
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…
The resonant modes observed in semiconductor nanoparticles and the coherence interaction between them, producing directional light scattering, may be very interesting for CMOS integrated all-optical devices. In these systems the control…
Classical nucleation theory predicts size-dependent nucleation and melting due to surface and confinement effects at the nanoscale. In correlated electronic states, observation of size-dependent nucleation and melting is rarely reported,…
We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…
Quantum dot (QD) assemblies are nanostructured networks made from aggregates of QDs and feature improved charge and energy transfer efficiencies compared to discrete QDs. Using first-principles many-body perturbation theory, we…
The framework of nuclear energy density functionals is applied to a study of the formation and evolution of cluster states in nuclei. The relativistic functional DD-ME2 is used in triaxial and reflection-asymmetric relativistic…
Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…
CdS nanotubes with wall thickness comparable to excitonic diameter of the bulk material are synthesized by a chemical route. A change in experimental conditions result in formation of nanowires, and well-separated nanoparticles. The…
Here, we review the progress in our understanding of the structure, and electronic spectra of InAs, GaAs, InSb and CdSe clusters. First principles approaches based on Hartree-Fock and Density Functional Theory have become central to such…
Aims: We study galaxy clustering and explore the dependence of galaxy properties on the the environment up to a redshift z~1, on the basis of a deep multi-band survey in the Chandra Deep Field South. Methods: We have developed a new method…
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
Photoluminescence excitation spectroscopy and scanning tunneling spectroscopy are used to study the electronic states in CdSe quantum rods that manifest a transition from a zero dimensional to a one dimensional quantum confined structure.…
We study the structure and morphological changes of fluids that are in contact with solid composites formed by alternating and microscopically wide stripes of two different materials. One type of the stripes interacts with the fluid via…
In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…
The curvature dependence of the physisorption properties of a water molecule inside and outside an armchair carbon nanotube (CNTs) is investigated by an incremental density-fitting local coupled cluster treatment with single and double…
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…
Four kinds of magic-size CdS clusters and two different regular CdS quantum dots have been studied by x-ray total scattering technique and pair distribution function method. Results for the regular CdS quantum dots could be modelled as a…
A new analytical expression for the size-dependent bandgap of colloidal semiconductor nanocrystals is proposed within the framework of the finite-depth square-well effective mass approximation in order to provide a quantitative description…