相关论文: Comment on "Stability of Small Carbon-Nitride Hete…
In this paper, we investigated the electronic structure of some endohedral fullerenes containing rare earth nitride and the stability of their benzyne-adducts by PM7, the semiempirical Hatree-Fock method.
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…
The stability of Ne@C$_{60}$ and He@C$_{60}$ is discussed in the context of a spherical model where the carbon atoms are smeared out into a uniform shell. The electronic properties of the sixty $\pi$ electrons together with those of the…
We report a computational study of the stability and infrared (IR) vibrational spectra of neutral and singly ionised fullerene cages containing between 44 and 70 carbon atoms. The stability is characterised in terms of the standard enthalpy…
In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four…
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…
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…
A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters…
Recently, Lagos et al. (Nature Nanotechnology 4, 149 (2009)) reported the discovery of the smallest possible silver square cross-section nanotube. A natural question is whether similar carbon nanotubes can exist. In this work we report ab…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
This is a brief review of recent theoretical efforts to understand persistence in nonequilibrium systems. Some of the recent experimental results are also briefly mentioned. I also discuss recent generalizations of persistence in various…
In this paper we give a comprehensive account of several recent results on the stability of nontrivial soliton structures for some well-known non periodic dispersive models. We will focus on the simpler case of the generalized Korteweg-de…
The formation of ZnO nanorings and nanohelices with large polar surfaces observed in experiments [Nano Lett. 3, 1625 (2003); J. Am. Chem. Soc. 126, 6703 (2004)] is shown to be a result of the competition between elastic energy, spontaneous…
A description of neutral and multiply charged fullerenes is proposed based on a stabilized jellium (structureless pseudopotential) approximation for the ionic background and the local density approximation for the sigma and pi valence…
Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…
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…
Some mathematical errors of the paper commented upon [W.-M. Suen, Phys. Rev. D 40, (1989) 315] are corrected.
A configuration space approach is developed to uncover generic stability peculiarities for the lowest energy neutral and charged exciton complexes (biexciton and trion) in quasi-one-dimensional semiconductors. Trions are shown to be more…
We have made a systematic theoretical study to determine which are the most stable structures for substitutional nitrogen defects in carbon nanotubes, by making total energy calculations via DFT. These calculations were made for a (5,5) and…
We obtain new results on the stability of discrete dark solitons bifurcating from the anti-continuum limit of the discrete nonlinear Schrodinger equation, following the analysis of our previous paper [Physica D 212, 1-19 (2005)]. We derive…