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The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
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…
By means of density functional theory (DFT) and the generalized gradient approximation (GGA) we present a structural, electronic and magnetic study of FePt, CoPt, FeAu and FePd based L1$_0$ ordered cuboctahedral nanoparticles, with total…
The electronic structure of nanoscopic oxide-coated aluminum islands is investigated using a tight-binding model that incorporates the geometry, chemistry and disorder of the particle. The oxide coat is found to significantly increase the…
High resolution photoelectron spectra of cold mass selected Cu_n-, Ag_n- and Au_n- with n =53-58 have been measured at a photon energy of 6.42 eV. The observed electron density of states is not the expected simple electron shell structure,…
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),…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…
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…
A theoretical study of the electronic properties of nanodisks and nanocones is presented within the framework of a tight-binding scheme. The electronic densities of states and absorption coefficients are calculated for such structures with…
We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that…
The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…
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…
Using the embedded-atom method, the structure of small copper clusters on Au(111) electrodes has been investigated both by static and dynamic calculations. By varying the size of roughly circular clusters, the edge energy per atom is…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
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 electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…