相关论文: Prismane C_8: A New Form of Carbon?

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…

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…

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…

The reasons for the anomalously high thermal stability of cubane C8H8 and the mechanisms of its decomposition are studied by numerically simulating the dynamics of this metastable cluster at T = 1050 - 2000 K using a tight-binding…

By means of ab initio and tight-binding calculations it is shown that metastable nitrogen clusters N_8 (boats) can form quasi-one-dimensional ensembles in which the nearest clusters N_8 are bound to each other by covalent bonds. Those…

Pure carbon clusters have received considerable attention for a long time. However, fundamental questions such as what the smallest stable carbon cluster dication is remain unclear. Here, we investigated the stability and fragmentation…

We present our density functional results of the geometry, electronic structure and dissociation energy of Ti_8C_12 dimer. We show that as opposed to the currently held view that Ti_8C_12 are highly stable monodispersed clusters, the…

The atomic structure and mechanical properties of the carbyne (monatomic linear chains), containing from 2 to 21 carbon atoms, are theoretically investigated by ab-initio methods. We demonstrate the existence of a stable cumulene-structure…

The energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes and graphene. Searching for structures, especially those with large unit cells, in this…

The lowest energy configurations of Cn(n =< 55) clusters are obtained using the energy mini- mization technique with the conjugate gradient (CG) method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon…

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…

This work aims at exploring the potential energy surfaces of C$_{24}$H$_n${n=0,6,12,18,24} up to 20-25\,eV using the genetic algorithm in combination with the density functional based tight binding (DFTB) potential. The structural diversity…

The binding energies of n < 100 carbon clusters are calculated using the ab-initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined…

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…

We investigate the physical parameters controlling the low energy screening in carbon nanotubes via electron energy loss spectroscopy and inelastic x-ray scattering. Two plasmon-like features are observed, one near 9 eV (the so-called pi…

We have located the global minimum for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not face-centred cubic as suggested previously. Rather, for N<40…

Silicon carbide (SiC) is one of the major cosmic dust components in carbon-rich environments. However, the formation of SiC dust is not well understood. In particular, the initial stages of the SiC condensation (i.e. the SiC nucleation)…

Small hydrocarbons are an important organic reservoir in protostellar and protoplanetary environments. Constraints on desorption temperatures and binding energies of such hydrocarbons are needed for accurate predictions of where these…

We study a new hypothetical form of solid carbon \csc, with a unit cell which is composed of the \cs \ fullerene cluster and an additional single carbon atom arranged in the zincblende structure. Using {\it ab initio} calculations, we show…

The thermochemistry of the carbon clusters C$_n$ (n=2--10) has been revisited by means of W4 theory and W3.2lite theory. Particularly the larger clusters exhibit very pronounced post-CCSD(T) correlation effects. Despite this, our best…