相关论文: Formation of a "Cluster Molecule" (C20)2 and its t…

The thermal stability of the (C_20)_2 cluster dimer consisting of two C_20 fullerenes is examined using a tight-binding approach. Molecular dynamics simulations of the (C_20)_2 dimer at temperatures T = 2000 - 3500 K show that the finite…

Two-dimensional complexes of C_20 fullerenes connected to each other by covalent bonds have been studied. Several isomers with different types of intercluster bonds have been revealed. The lifetimes of the (C_20)_MxM systems with M = 2 and…

Molecular dynamics simulations and free energy calculations were employed to investigate the evolution, formation probability, detailed balance and isomerization rate of small C cluster isomers at 2500 K. For C10, the isomer formation…

The stability of (C20)N chains with N = 3 - 7 is analyzed by numerical simulation using a tight-binding potential and molecular dynamics. Various channels of losing the cluster-chain structure of the (C20)N complexes are observed, including…

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…

Contrary to recent experimental evidence suggesting that the monocyclic ring is the most stable 20-atom carbon species, highly accurate calculations convincingly predict that the smallest fullerene, the dodecahedron C$_{20}$, has the lowest…

We investigate the possible binding configurations of pairs of C60 molecules when pushed against each other. Tersoff potential, which represents intramolecular interactions well, has been used to calculate potential energies. We begin…

The thermodynamic stability of structural isomers of $\mathrm{C}_{24}$, $\mathrm{C}_{26}$, $\mathrm{C}_{28}$ and $\mathrm{C}_{32}$, including fullerenes, is studied using density functional and quantum Monte Carlo methods. The energetic…

A novel algorithm has been proposed for simulating thermal decomposition of atomic clusters at such low temperatures that the corresponding lifetimes are macroscopic and, hence, standard molecular dynamics algorithms are inapplicable. The…

A few-body cluster is a building block of a many-body system in a gas phase provided the temperature at most is of the order of the binding energy of this cluster. Here we illustrate this statement by considering a system of tubes filled…

One-dimensional CL-20 chains have been constructed using CH$_2$ molecular bridges for the covalent bonding between isolated CL-20 fragments. The energy and electronic properties of the nanostructures obtained have been analyzed by means of…

Low-temperature (below 60K) phase changes of free clusters containing 50, 137, and 229 methane molecules have been observed in isoenergetic Molecular Dynamics computations. Bulk solid methane exhibits structural phase transformation at 20.4…

Clusters of galaxies are self-gravitating systems of mass ~10^14-10^15 Msun. They consist of dark matter (~80 %), hot diffuse intracluster plasma (< 20 %) and a small fraction of stars, dust, and cold gas, mostly locked in galaxies. In most…

By using tight binding molecular dynamics simulations, we discuss the possibilities to form (Na$_{19}$)$_2$ and (Na$_{20}$)$_2$ cluster dimers in sodium cluster collisions. In the case of Na$_{19}$ + Na$_{19}$, we show that the formation of…

Sequential ionization of fullerene cluster ions (C$_{60}$)$_{n}^{+}$ within multiply-charged helium nanodroplets leads to the intriguing phenomenon of forming and stabilizing doubly- and triply-charged fullerene oligomers. Surprisingly, we…

Both even- and odd-numbered neutral carbon clusters Cn (n = 2-10) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found…

With the well-established correlation between the relative stabilities of isomers and their interstellar abundances coupled with the prevalence of isomeric species among the interstellar molecular species, isomerization remains a plausible…

We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…

Results of tight-binding calculations on metastable spin-polarized carbon clusters C_8 (prismanes) are presented. It is shown that those clusters can form ensembles due to intercluster bonding. The binding energy of a given metastable…

The temperature dependences of the lifetimes of polycubanes C4+4nH8 with n = 2 - 5 up to their decomposition have been directly calculated using the molecular dynamics method. It has been shown that the activation energy of decomposition of…