相关论文: Carbon clusters near the crossover to fullerene st…
We study the stability of fragments using microscopic binding energy criteria in heavy-ion collisions.
Using kinetic Monte Carlo simulations and a bond-counting ansatz, thermal stability and diffusion of an adatom island on a crystal surface are studied. At low temperatures, the diffusion constant $D$ is found to decrease for a wide range of…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
We investigate stability of both localized time-periodic coherent states (pulsons) and uniformly distributed coherent states (oscillating condensate) of a real scalar field satisfying the Klein-Gordon equation with a logarithmic…
We present results underlining the conjecture that affine extensions for non-crystallographic Coxeter groups are suitable mathematical objects for the description of the symmetries of Carbon onions and Carbon nanotubes. It is the hope that…
Fullerenes are lowest energy structures for gas phase all-carbon particles for a range of sizes, but graphite remains the lowest energy allotrope of bulk carbon. This implies that the lowest energy structure changes nature from fullerenes…
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to…
A popular method for selecting the number of clusters is based on stability arguments: one chooses the number of clusters such that the corresponding clustering results are "most stable". In recent years, a series of papers has analyzed the…
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…
We present the first ab initio study of the geometry, electronic structure, charged states, bonding and vibrational modes of the recently synthesized fullerene-like As@Ni12@As20 cluster which has icosahedral point symmetry [Science, 300,…
Pan, Vekilov and Lubchenko[\textit{J. Phys. Chem. B}, 2010, \textbf{114}, 7620] have proposed that dense stable protein clusters appearing in weak protein solutions above the solubility curve are composed of protein oligomers. The…
The structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the $^4$He-$^3$He interface. This is in agreement with…
The stability of atomic intercalated carbon $K_{4}$ crystals, XC$_{2}$ (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by geometry optimization and frozen phonon analysis based on…
We investigated the stability of polymeric CO2 over a wide range of pressures, temperatures, and chemical environments. We find that the I-42d polymeric structure, consisting of a three-dimensional network of corner sharing CO4 tetrahedra,…
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…
In this study, we use our recently prepared graphene oxide (GO) with an almost intact {\sigma}-framework of C-atoms (ai-GO) to probe the thermal stability of the carbon framework for the first time. Ai-GO exhibits few defects only by…
In this work, we have used the liquid-drop model in the context of stabilized jellium model, to study the stability of $Z$-ply charged metal clusters of different species against fragmentation. We have shown that on the one hand, singly…
Density-functional theory is used to study the geometric and electronic structure of cationic Si16^+ clusters with a Ti, V or Cr dopant atom. Through unbiased global geometry optimization based on the basin-hopping approach we confirm that…
Formation of clusters of interlayer interstitial carbon atoms in graphite is studied by means of molecular dynamics simulation. It is shown that the deformation potential is attractive for interstitials located in one interlayer region and…