Related papers: Studies on Size Dependent Structures and Optical P…
The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m=…
DFT(B3LYP, B3PW91) level calculations in conjunction with three different of basis sets have been used to investigate the variations in the bond lengths, dipole moment and rotational constants, IR frequencies, IR intensities and rotational…
Magnetic properties with 3 different sizes of Ni nanochains, synthesized by a technique of wet chemical solution, have been investigated experimentally. The sample sizes are 50 nm, 75 nm, and 150 nm with a typical length of a few microns.…
The nearby Hydra Cluster ($\sim$50 Mpc) is an ideal laboratory to understand, in detail, the influence of the environment on the morphology and quenching of galaxies in dense environments. We study the Hydra cluster galaxies in the inner…
The vibrational spectra of CdSe/CdS superlattices (SLs) with different layer thicknesses are calculated from first principles within the density functional theory. It is shown that, along with folded acoustic and confined optical modes, a…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…
The computational study of strongly-coupled, gas-solid flows at scales relevant to most environmental and engineering applications requires the use of `coarse-grained' methodologies such as the two-fluid model, particle-in-cell approach or…
Building up a solid-state material from quantum dots (QD), which are often referred to as artificial atoms, offers the potential to create new materials with unprecedented macroscopic properties. The investigation of the electronic…
Thermodynamic stability of N$_2$ clathrate hydrates in the sI and sII structures is investigated using density functional theory with several exchange-correlation functionals, explicitly accounting for composition (cage occupancies) and…
Dynamical density functional theory (DDFT) has been successfully derived and applied to describe on the one hand passive colloidal suspensions, including hydrodynamic interactions between individual particles. On the other hand, active…
We present a numerical study of the quasi-particle density of states (DoS) of two-dimensional d-wave superconductors in the presence of disorder, focusing on the influence of the range of the disorder. We find qualitatively different…
Size-selected anionic silicon clusters, Sin- (n=14-20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations. Low-energy structures of the clusters are globally searched for by using a…
We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…
Extensive numerical simulation are reported for the structure and dynamics of large clusters on metal(100) surfaces. Different types of perimeter hopping processes makes center-of-mass of the cluster to follow a a random walk trajectory.…
Understanding the nanoscale effects controlling the dynamics of a contact line -- defined as the line formed at the junction of two fluid phases and a solid -- has been a longstanding problem in fluid mechanics pushing experimental and…
Ultrasoft colloidal particle fluctuates due to its flexibility. Such fluctuation is essential for colloidal structure and dynamics, but is challenging to quantify experimentally. We use dendrimers as a model system to study the fluctuation…
Cellulose nanocrystals (CNCs) are polycrystalline, rod-shaped nanoparticles isolated from cellulose, which have attracted increasing attention for a wide variety of applications. While there has been significant research into CNCs in…
In this paper, we used the 8-band k$\cdot$p model with valence force field considerations to investigate the effect of size and shape on electronic and optical properties of cadmium selenide quantum dots. Major factors related to their…
Colloidal semiconductor nanocrystals are nanomaterials synthesized in solution. Below a certain size, these nanocrystals acquire quantum confinement properties: their optoelectronic properties depend on the nanoparticle size. In the visible…
The expansion of laser-irradiated clusters or nanodroplets depends strongly on the amount of energy delivered to the electrons and can be controlled by using appropriately shaped laser pulses. In this paper, a self-consistent kinetic model…