相关论文: First-principles study of MoS$_2$ and MoSe$_2$ nan…
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…
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…
A continuum, post-deposition mesoscopic model of a Moir\'e-regulated self-assembly of metal nanoclusters on a twisted bilayer graphene is presented. Quasi-two-dimensional nanocluster-like steady states at a low adsorbate coverage are…
We use a microscopic multicluster model to investigate the structure of $^{10}$Be and of $^{11}$Be. These nuclei are described by $\alpha+\alpha+n+n$ and $\alpha+\alpha+n+n+n$ configurations, respectively, within the Generator Coordinate…
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…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
The electronic structure calculation for the nanoclusters of (AsSiTeB/SiAsBTe) quaternary semiconductor alloy belonging to the (III-V Group elements) is performed. The two clusters one in the linear form and the other in the bent form have…
A general method to obtain a representation of the structural landscape of nanoparticles in terms of a limited number of variables is proposed. The method is applied to a large dataset of parallel tempering molecular dynamics simulations of…
The Bayesian MAMPOSSt mass/orbit modeling algorithm is used to jointly fit the distribution of elliptical, spiral (and irregular), and lenticular galaxies in projected phase space, on 3 stacked clusters (with normalized positions and…
We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
A simple model and computation of Moir\'e-regulated composition evolution kinetics of bicomponent nanoclusters is presented. Assuming continuous adsorbate coverage on top of 2D bilayer and Moir\'e potential-driven nanocluster formation at…
We present a computational study of assembling carbon clusters and nanophases in space from carbon aggregations. Geometry optimizations and Density-functional-based tight-binding (SCC-DFTB) dynamics methods are employed to predict carbon…
In the present work, the low-lying structures of 20 different-sized water clusters are extensively searched using the artificial bee colony algorithm with TIP4P classical force field. To obtain the lowest equilibrium geometries, we select…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
The accurate determination of the preferred ${\rm Si}_{12}{\rm C}_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly…
Amorphous molecular solids offer a promising alternative to inorganic semiconductors, owing to their mechanical flexibility and solution processability. The packing structure of these materials plays a crucial role in determining their…
Free energy landscapes provide insights into conformational ensembles of biomolecules. In order to analyze these landscapes and elucidate mechanisms underlying conformational changes, there is a need to extract metastable states with…
A computational approach to determine the equilibrium structures of nanoclusters in the whole temperature range from 0 K to melting is developed. Our approach relies on Parallel Tempering Molecular Dynamics (PTMD) simulations complemented…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…