Related papers: Stability of C20 fullerene chains
The fracture of carbon nanotubes is studied by atomistic simulations. The fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The rangle…
A simple model for evaluating the thermal atomic transfer rates in nanosystems [EPL 94, 40002 (2011)] was developed to predict the chemical reaction rates of nanosystems with small gas molecules. The accuracy of the model was verified by MD…
We investigate the dynamics and the pathways of the collapse of a single, semiflexible polymer in a poor solvent via 3-D Brownian Dynamics simulations. Earlier work indicates that the condensation of semiflexible polymers generically…
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…
We demonstrated the stability of tunnels made of granular matters is strongly dependent on the grain size, tunnel diameter, and water content in the granules. Larger tunnel radius, larger grain size, and too much water content tend to…
When a cluster or nanodroplet bears charge, its structure and thermodynamics are altered and, if the charge exceeds a certain limit, the system becomes unstable with respect to fragmentation. Some of the key results in this area were…
We study the stability of a Bose-Einstein condensate of harmonically trapped atoms with negative scattering length, specifically lithium 7. Our method is to solve the time-dependent nonlinear Schrodinger equation numerically. For an…
We study a numerical instability of direct simulations with truncated equation chains for the "circular cumulant" representation and two approaches to its suppression. The approaches are tested for a chimera-bearing hierarchical population…
We study the stability and structure of self-assembled atomic chains on Si(111) induced by monovalent, divalent and trivalent adsorbates, using first-principles total-energy calculations and scanning tunneling microscopy. We find that only…
Spherical confinement can act either stabilizing or destabilizing on the collapsed state of a semi-flexible polymer. General free-energy arguments suggest that the order of the unconstrained collapse transition is the distinguishing factor:…
We investigate the stability of boron fullerene sets B76, B78 and B82. We evaluate the ground state energies, nucleus-independent chemical shift (NICS), the binding energies per atom and the band gap values by means of first-principles…
Using a systematic search algorithm we identify several types of point defects in the boron fullerene with 80 atoms. All these point defect leave the cage structure intact. In addition the cage structure is also very stable with respect to…
A linear stability analysis of metallic nanowires is performed in the free-electron model using quantum chaos techniques. It is found that the classical instability of a long wire under surface tension can be completely suppressed by…
The smallest fullerene, dodecahedral C20, is studied using a one band Hubbard model parameterized by U/t. Results are obtained using exact diagonalization of matrices with linear dimensions as large as 5.7 x 10^9, supplemented by quantum…
We consider an electrical chain of N nonlinear capacitors coupled by linear inductors assuming that voltage dependence of capacitors represents an even function. We prove that only 5 symmetry determined nonlinear normal modes (NNM) can…
The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom…
We investigate, using numerical simulations and analytical arguments, a simple one dimensional model for the swelling or the collapse of a closed polymer chain of size N, representing the dynamical evolution of a polymer in a \Theta-solvent…
The stable clustering hypothesis is a fundamental assumption about the nonlinear clustering of matter in cosmology. It states that the mean physical separation of particles is a constant on sufficiently small scales. While many authors have…
The processes of defect formation and annealing in fullerene C60 at T=(4000-6000)K are studied by the molecular dynamics technique with a tight-binding potential. The cluster lifetime until fragmentation due to the loss of a C2 dimer has…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…