Related papers: Studies on Size Dependent Structures and Optical P…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
We present a three-dimensional molecular density functional theory (MDFT) of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
We study the $z=0$ properties of clusters (and large groups) of galaxies within the context of interacting and non-interacting quintessence cosmological models, using a series of adiabatic SPH simulations. Initially, we examine the average…
We report the effects of variation in length on the electronic structure of CdSe nanorods derived from atomic clusters and passivated by fictitious hydrogen atoms. These nanorods are augmented by attaching gold clusters at both the ends to…
Metal-nanoclusters (NC), deposited by magnetron-based nanocluster source coupled with quadrupole mass filter (QMF) assembly having independent control over its size and density, are used in fabricating NC-based non-volatile memory (NVM)…
Lead-free Cs$_3$Cu$_2$X$_5$ (X = Cl, Br, I) halides exhibit high photoluminescence quantum yields and excellent ambient stability, yet light-emitting devices based on these materials remain limited by poor optical outcoupling. In this work,…
The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…
Semiconductor magic-size clusters (MSCs) are atomically precise nanoparticles exhibiting unique size-dependent properties, but their ultrasmall dimensions hinder structural characterization, limiting our understanding of their formation and…
Magic-size clusters are ultra-small colloidal semiconductor systems that are intensively studied due to their monodisperse nature and sharp UV-vis absorption peak compared with regular quantum dots. However, the small size of such clusters…
This work presents a cost-effective alternative technology for the formation of nanostructured semiconductor materials for tunable light emitting devices. CdS and ZnS semiconducting colloid nanoparticles coated with organic shell,…
The vibrational spectroscopy of semiconductor nanostructures can provide important information on their structure. In this work, experimental Raman and infrared spectra are compared with vibrational spectra of CdSe/CdS core/shell…
We present results on the structural properties of massive passive galaxies in three clusters at $1.39<z<1.61$ from the KMOS Cluster Survey. We measure light-weighted and mass-weighted sizes from optical and near-infrared Hubble Space…
Performing electronic structure calculations for large systems, such as nanoparticles or metal clusters, via orbital based Hartree-Fock or Kohn-Sham theories is computationaly demanding. To study such systems, therefore, we have taken…
We report results of the observations of 15 regions in several molecular lines for a statistical study of massive cluster-forming clumps. We identified 24 clumps based on the C18O (J=1-0) data obtained by the NRO 45 m telescope, and found…
Structure and superfluid response of nanoscale size helium-four clusters enclosed in spherical cavities are studied by computer simulations. The curved surface causes the formation of well-defined concentric shells, thus imparting to the…
Large surface to volume ratios of semiconductor nanocrystals cause susceptibility to charge trapping, which can modify luminescence yields and induce single-particle blinking. Optical spectroscopies cannot differentiate between bulk and…
We present a symmetry-based calculation of the electronic structure of a compound semiconductor quantum dot (QD) in the sp^3s* tight-binding model including the spin-orbit interaction. The Hamiltonian matrix is diagonalized exactly for CdTe…
We compare, through first-principles pseudopotential calculations, the structural, electronic and optical properties of different size silicon nanoclusters embedded in a SiO2 crystalline or amorphous matrix, with that of free-standing,…
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…