相关论文: Carbon clusters near the crossover to fullerene st…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
We have determined the ground-state energies of para-H$_2$ clusters at zero temperature using the diffusion Monte Carlo method. The liquid or solid character of each cluster is investigated by restricting the phase through the use of proper…
One of the most active classes of nanostructures is Fullerene C$_{20}$, which has been exploited as an active component in significant applications. In this investigation, we used Monte Carlo simulations to investigate the magnetic and…
The assembly of molecules to form covalent networks can create varied lattice structures with distinct physical and chemical properties from conventional atomic lattices. Using the smallest stable [5,6]fullerene units as building blocks,…
The structures and relative stabilities of doubly-charged nonstoichiometric (CaO)$_n$Ca$^{2+}$ (n=1--29) cluster ions and of neutral stoichiometric (MgO)$_n$ and (CaO)$_n$ (n=3,6,9,12,15,18) clusters are studied through {\em ab initio}…
Based on the third allotropic form of carbon (Fullerenes) through theoretical study have been predicted structures described as non-classical fullerenes. We have studied novel allotropic carbon structures with a closed cage configuration…
The detection of fullerene molecules in a variety of astrophysical environments suggests that smaller dehydrogenated carbon molecules may also be present in these sources. One of these is planar C24 which has been shown to be more stable…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
Investigating thermodynamic properties of liquid-solid transitions of flexible homopolymers with elastic bonds by means of multicanonical Monte Carlo simulations, we find crystalline conformations that resemble ground-state structures of…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
Efforts toward stabilization of the Si$_{20}$ fullerene through different schemes have failed despite several theoretical predictions. However, recently Tillmann {\it et. al.} succeeded to stabilize the Si$_{20}$ fullerene through exohedral…
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 develop a mean-field theory of the stability of fractional Chern insulators based on the dipole picture of composite fermions (CFs). We construct CFs by binding vortices to Bloch electrons and derive a CF single-particle Hamiltonian that…
We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, and C_80 with experiment. Properties are calculated via the…
A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal binding energies. Numerous mixed carbon boron fullerenes which are decorated with metal atoms were previously constructed by hand and proposed…
The effects of a finite temperature on the equilibrium structures of hydrocarbon molecules are computationally explored as a function of size and relative chemical composition in hydrogen and carbon. Using parallel tempering Monte Carlo…
Motivated by recent experimental and theoretical studies of fewparticle vortex clusters in Bose-Einstein condensates, we consider the ordinary differential equations of motion and systematically examine settings for up to N = 6 vortices. We…
We study the static linear response in spherical Thomas-Fermi systems deriving a simple diferen- tial equation for general multipolar moments and associated polarizabilities. We test the equation on sodium clusters between 20 and 100 atoms…
Theoretical study of graphite (graphene) edge is done. The most stable edge orientation is calculated to be a zigzag [110] edge. Possible applications of the result to the formation of different graphitic structures are discussed.
In order to understand the first stages of the nucleation of carbon nanotubes in catalytic processes, we present a tight-binding Monte Carlo study of the stability and cohesive mechanisms of different carbon structures deposited on nickel…