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

Stability of recently predicted cage-like carbon cluster C$_8$ (prismane) against its transformations to structures lying at lower energies is studied theoretically. The smallest energy barrier inhibiting prismane transformation is shown to…

We simulate the central reactions of nearly symmetric, and asymmetric systems, for the energies at which the maximum production of IMFs occurs (E$_{c.m.}^{peak}$).This study is carried out by using hard EOS along with cugnon cross section…

Using a set of ROSAT HRI deep pointings, we investigate the presence of small-scale structures in the central regions of clusters of galaxies. Our sample comprises 23 objects up to z=0.32, 13 of them known to host a cooling flow. Structures…

We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…

We numerically simulate mechanically stable packings of soft-core, frictionless, bidisperse disks in two dimensions, above the jamming packing fraction $\phi_J$. For configurations with a fixed isotropic global stress tensor, we compute the…

We present a force-biased Monte Carlo (FMC) method for structural modeling of transition metal clusters of Fe, Ni, and Cu with 5 to 60 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the…

Two-dimensional fullerene networks have been synthesized in several forms [Hou et al., Nature 606, 507 (2022)], and it is unknown which monolayer form is stable at ambient condition. Using first principles calculations, I show that the…

Multiblock copolymer chains in implicit nonselective solvents are studied by Monte Carlo method which employs a parallel tempering algorithm. Chains consisting of 120 $A$ and 120 $B$ monomers, arranged in three distinct microarchitectures:…

Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of…

The results of computer simulation of the dynamics of fullerene C_20 at different temperatures are presented. It is shown that, although it is metastable, this isomer is very stable with respect to the transition to a lower energy…

Traditionally, the condensation sequence of circumstellar dust is predicted based on the thermodynamic stabilities of specific condensates in the macroscopic bulk phase. However, at the (sub-)nanometer scale clusters with non-crystalline…

One-dimensional bosons interacting via a soft-shoulder potential are investigated at zero temperature. The flatness of the potential at short distances introduces a typical length, such that, at relatively high densities and sufficiently…

Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…

We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…

Three typical one-dimensional (1D)/quasi-1D nanocarbons, linear carbon chains, carbon nanotubes, and graphene nanoribbons have been proven to grow inside single-wall carbon nanotubes. This gives rise to three types of hybrid materials whose…

The structure and magnetic properties of Co clusters, comprising from 26 to 2700 atoms, self-organized or not on the graphene/Ir(111) moir\'e, were studied in situ with the help of scanning tunneling microscopy and X-ray magnetic circular…

Polymer-coated pores play a crucial role in nucleo-cytoplasmic transport and in a number of biomimetic and nanotechnological applications. Here we present Monte Carlo and Density Functional Theory approaches to identify different collective…

The conventional theory of homogeneous and heterogeneous nucleation in a supersaturated vapor is tested by Monte Carlo simulations of the lattice gas (Ising) model with nearest-neighbor attractive interactions on the simple cubic lattice.…

Since the discovery of the fullerene C60, many very interesting structures have been proposed, such as Ti8C12, Au20, Au32, Au42, TM@Sin, Eu@Si20, B80, and B_{40}^{-/0}. Here, an exceptionally stable hollow cage containing 20 scandiums and…

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),…