Related papers: Studies on Size Dependent Structures and Optical P…
The formation energies of nanostructures play an important role in determining their properties, including the catalytic activity. For the case of 15 different rutile and 8 different perovskite metal oxides, we find that the density…
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of…
(abridged)We use a sample of ~200,000 galaxies drawn from the Sloan Digital Sky Survey to study how clustering depends on properties such as stellar mass (M*), colour (g-r), 4000A break strength (D4000), concentration index (C), and stellar…
The radiative and non-radiative decay rates of InAs quantum dots are measured by controlling the local density of optical states near an interface. From time-resolved measurements we extract the oscillator strength and the quantum…
A series of the cadmium selenide magic size clusters with the cores of Cd$_8$Se$_{13}$ terminated with H- and N-containing ligands are calculated at the DFT level with different functionals and ECP basis sets. The optimum functional was…
The plasmonic properties of sphere-like bcc Na nanoclusters ranging from Na$_{15}$ to Na$_{331}$ have been studied by real-time time-dependent local density approximation calculations. The optical absorption spectrum, density response…
The effect of vacancy and water adsorption on the electronic structure of semiconducting 2D trichalcogenide material CrPX$_3$ (X: S, Se) is studied using state-of-the-art density functional theory (DFT) approach. It is found that chalcogen…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
Over the last few years, ReS2 has generated a myriad of unattended queries regarding its structure, the concomitant thickness dependent electronic properties and apparently contrasting experimental optical response. In this work, with…
The geometrical structure and photoexcitation properties of Zn27-nCdnO27C42 complexes are investigated by density functional theory (DFT) and time-dependent DFT calculations at the PBE0/6-31G*/SDD level of theory. The cohesive energy and…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
Quantum confinement increases the spacing between energy levels as the nanocrystallite size is decreased. Its qualitative features hold both for states localized near the center of a nanocrystallite and those near the surface, such as…
Parametric correlations are studied in several classes of covariant density functional theories (CDFTs) using a statistical analysis in a large parameter hyperspace. In the present manuscript, we investigate such correlations for two…
Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…
Structures, physical and chemical properties of V doped Co$_{13}$ clusters have been studied in detail using density functional theory based first-principles method. We have found anomalous variation in stability of the doped clusters with…
We investigate, using high resolution N-body simulations, the density profiles and the morphologies of galaxy clusters in three models of structure formation. We show that these properties are closely related to the occurrence of a…
Quantum dots have promising properties for optoelectronic applications. They can be grown free of dislocations in highly mismatched epitaxy in the coherent Stranski-Krastanov mode. In this chapter, some thermodynamic aspects related to the…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded…
Carbon dots (CDs) are renowned for their bright and tunable photoluminescence (PL), stability, and biocompatibility, yet it remains challenging to link their heterogeneous structures to their spectroscopic properties. This study utilizes…