相关论文: Carbon clusters near the crossover to fullerene st…

In this study, we conducted a theoretical analysis of specific C36 and O@C36 Fullerene isomers, namely those with (D3h, C1, Cs, C2, D2) symmetries, in the gaseous phase using the DFT method at B3LYP/6-31G* level. We studied geometry…

In this work, we use density functional theory (DFT) to investigate the structural and electronic properties of B$_7$Y$_2$ clusters -- boron frameworks doped with two yttrium atoms. Our results show that the most stable configuration adopts…

The emergence of CsCl bulk structure in (CsCl)nCs+ cluster ions is investigated using a mixed quantum-mechanical/semiempirical theoretical approach. We find that rhombic dodecahedral fragments (with bulk CsCl symmetry) are more stable than…

We theoretically study the stability conditions of the ferroelectric ice of the Cmc21 structure, which has been considered, for decades, one of the most promising candidates of the low temperature proton-ordered phase of pure ice Ih. It…

We report the spontaneous formation of a GaP fullerene cage in ab-initio Molecular Dynamics simulations starting from a bulk fragment. A systematic study of the geometric and electronic properties of neutral and ionized GaP clusters…

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…

We study the heating of the cool cores in galaxy clusters by cosmic-rays (CRs) accelerated by the central active galactic nuclei (AGNs). We especially focus on the stability of the heating. The CRs stream with Alfv\'en waves in the…

Star clusters in isothermal spheres are studied from a thermodynamic point of view. New density profiles are presented, that describe the collapsed phase at low temperatures. At the transition a set of binaries is formed that carries 13 %…

The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…

We study the rational homology of the Deligne--Mumford compactification $\overline{\mathcal M}_{g,n}$ of the moduli space of stable curves via a family of Morse functions, namely the $\text{sys}_T$ functions. Exploiting the geometric and…

Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…

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 rotational dynamics of CO single molecules solvated in small He clusters (CO@He_N) has been studied using Reptation Quantum Monte Carlo for cluster sizes up to N=30. Our results are in good agreement with the roto-vibrational features…

The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…

The complexation of micelles or charged nanoparticles with neutral-charged block copolymers in aqueous solutions leads to the formation of colloidal superstructures also termed 'colloidal complexes'. Their primary interest relies in their…

Tangential discontinuities, seen as X-ray edges known as cold fronts (CFs), are ubiquitous in cool-core galaxy clusters. We analyze all 17 deprojected CF thermal profiles found in the literature, including three new CFs we tentatively…

We present results of monomer-resolved Monte Carlo simulations for a system of amphiphilic dendrimers of second generation. Our investigations validate a coarse-grained level description based on the zero-density limit effective…

Using the Embedded Atom Method as developed by Voter and Chen in combination with the {\it variable metric/quasi-Newton} and our own {\it Aufbau/Abbau} methods, we have identified the three most stable isomers of Au$_N$ clusters with $N$ up…

The fragmentation of multiply charged atomic sodium clusters of mass 200 is investigated using the Micro-canonical Metropolis Monte Carlo (MMMC) statistical technique for excitation energies up to 200 eV and for cluster charges up to $+9e$.…

Graphs are commonly used to represent and visualize causal relations. For a small number of variables, this approach provides a succinct and clear view of the scenario at hand. As the number of variables under study increases, the graphical…