相关论文: The Largest Fullerene
As the fourth most abundant element in the universe, carbon plays an important role in the physical and chemical evolution of the interstellar medium. Due to its unique property to form three different types of chemical bonds through sp^1,…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
$\alpha$-graphyne is a two-dimensional sheet of $sp$-$sp^2$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that…
Ubiquitous graphene is a stricly 2D material representing an ideal adsorbing platform due to its large specific surface area as well as its mechanical strength and resistance to both thermal and chemical stresses. However, graphene as a…
The HOMO-LUMO gaps of the bilayer fullerene onions were investigated. For this purpose, the HOMO and LUMO energies were calculated for the isolated fullerenes using the parametrization of the tight binding method with the Harrison-Goodwin…
Energies of a certain class of fullerene molecules (elongated, contracted, and regular icosahedral fullerenes) are numerically calculated using a microscopic description of carbon-carbon bonding. It is shown how these results can be…
Graphene is a wonder material with many superlatives to its name. It is the thinnest material in the universe and the strongest ever measured. Its charge carriers exhibit giant intrinsic mobility, have the smallest effective mass (it is…
A fullerene graph is a cubic bridgeless plane graph with only pentagonal and hexagonal faces. We exhibit an infinite family of fullerene graphs of diameter $\sqrt{4n/3}$, where $n$ is the number of vertices. This disproves a conjecture of…
We investigate the stability and electronic properties of single Co atoms on graphene with near-exact many-body calculations. A frozen-orbital embedding scheme was combined with auxiliary-field quantum Monte Carlo to increase the reach in…
Carbon solids are ubiquitous material in the interstellar space. However, the formation pathway of carbonaceous matter in astrophysical environments as well as in terrestrial gas-phase condensation reactions is not yet understood. Laser…
Very recently we developed an efficient method to calculate the free energy of 2D materials on substrates and achieved high calculation precision for graphene or $\gamma$-graphyne on copper substrates. In the present work, the method was…
We predict the stability of a new extended two-dimensional hydrocarbon on the basis of first-principles total energy calculations. The compound that we call graphane is a fully saturated hydrocarbon derived from a single graphene sheet with…
A nano-stitching method is proposed and investigated to modify graphene bilayers. Based this method, four types of low energy carbon allotropes, "wormhole graphene" allotropoes, are obtained and their structures, stabilities and electronic…
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…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
The discovery of fullerenes has stimulated extensive exploration of the resulting behavior of adsorbed films. Our study addresses the planar substrates graphene-fluoride (GF) and graphane (GH) in comparison to graphene. We present initial…
We present first-principles calculations of silicene/graphene and germanene/graphene bilayers. Various supercell models are constructed in the calculations in order to reduce the strain of the lattice-mismatched bilayer systems. Our…
Of the ``presolar particles'' extracted from carbonaceous chondrite dissolution residues, i.e. of those particles which show isotopic evidence of solidification in the neighborhood of other stars prior to the origin of our solar system, one…
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…
In this article we consider a graphene sheet that is folded in various compact geometries with arbitrary topology described by a certain genus, $g$. While the Hamiltonian of these systems is defined on a lattice one can take the continuous…