Related papers: Structural and Bonding Insights into B$_8$Cu$_3^-$…
The geometric structure of the Rh$_8^+$ cation is investigated using a combination of far-infrared multiple photon dissociation spectroscopy and density functional theory (DFT) calculations. The energetic ordering of the different…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
The ground-state electronic and structural properties, and the electronic excitations of the lowest energy isomers of the Ag$_8$ cluster are calculated using density functional theory (DFT) and time-dependent DFT (TDDFT) in real time and…
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…
Characterizing the electronic structure of the iron--sulfur clusters in nitrogenase is necessary to understand their role in the nitrogen fixation process. One challenging task is to determine the protonation state of the intermediates in…
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…
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…
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…
Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 H$_2$O per Cu ion, is studied via density functional theory at the meta-GGA+U level. The stable arrangements of water molecules show chains…
We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…
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…
The structural and electronic properties of ternary AlxTiyNiz clusters, where x, y, and z are integers and x + y + z = 6 are investigated. Both SVWN and B3LYP exchange-correlation functionals are employed in a two-stage density functional…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
Density functional theory (DFT) is used to study vibrations, electrical dipole moments, and polarizabilities of NaF clusters. Because of prior experimental and theoretical studies, this is a good model system for tracking the evolution of…
Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…
Using density functional theory (DFT), this work explores barium zirconate doped with nitrogen. In addition, we used density functional theory (DFT) to study the BaZrO$_3$'s electrical, optical, and structural properties, and we found that…
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…
A class of highly symmetric silicon carbide fullerene-like cage nanoclusters with carbon atoms inside the Si_20 cage and with high stability are presented. The Generalized Gradient Approximation of Density Functional Theory (GGA-DFT) is…
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the…