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In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…

In this work, the most stable structures of Pt5V clusters are investigated using the successive growth algorithm (SCG) in conjunction with density functional theory (DFT) calculations. The resulting structures are evaluated by various…

The structural and electronic properties of small scandium oxide clusters ScnOm (n = 1 - 3, m = 1 - 2n) are systematically studied within the screened hybrid density functional theory. It is found that the ground states of these scandium…

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 simple scheme for finding new crystalline compounds by adapting structure types from neighbor atoms compounds. The approach is demonstrated for the selenide and sulfide families of binary compounds. It predicts ten new…

We present a first-principles study based on density functional theory (DFT) on the electronic and structural properties of Ta2NiSe5, a layered transition metal chalcogenide that has been considered as a possible candidate for an excitonic…

We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous (a-)As$_2$S$_3$. The models range from one containing defects that are both chemical (homopolar…

Density functional theory calculations have been performed on Indium nanoclusters (Inn, n= 3 to 10) to explore the relative stability among their different isomers and interaction with H2. Geometry optimizations starting from initial…

We have simulated the formation of an X-ray cluster in a cold dark matter universe using 12 different codes. The codes span the range of numerical techniques and implementations currently in use, including SPH and grid methods with fixed,…

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…

A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between…

The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…

Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…

Density-functional theory based global geometry optimization is used to scrutinize the possibility of using endohedrally-doped hydrogenated Si clusters as building blocks for constructing highly magnetic materials. In contrast to the known…

We use energy minimization principles to predict the structure of a decagonal quasicrystal - d(AlCoNi) - in the Cobalt-rich phase. Monte Carlo methods are then used to explore configurations while relaxation and molecular dynamics are used…

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…

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…

In the upcoming process to overcome the limitations of the standard von Neumann architecture, synaptic electronics is gaining a primary role for the development of in-memory computing. In this field, Ge-based compounds have been proposed as…

We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…

We have used single crystal X-ray diffraction methods to establish the crystal structures of a compound in the Pd-Mn-Si system and in the Pd-Mn-Ge system. The title compounds have structures related to the Fe$_2$P structure type and are…