相关论文: Electronic and Structural Properties of C$_{36}$ M…
We consider the pairing of electrons and holes due to their Coulomb attraction in two parallel, independently gated graphene layers, separated by a barrier. At weak coupling, there exist the BCS-like pair-condensed state. Despite the fact…
We investigate the possible binding configurations of pairs of C60 molecules when pushed against each other. Tersoff potential, which represents intramolecular interactions well, has been used to calculate potential energies. We begin…
We extend the Su-Schrieffer-Heeger model of polyacetylene to C_{60} and C_{70} molecules, and solve numerically. The calculations of the undoped systems agree well with the known results. When the system (C_{60} or C_{70}) is doped with one…
Carbon is the most important chemical element and the theoretical study of its new allotropes can be of great interest. In this study, regular dodecahedron (dodecahedrane) oligomers (n = 1, 3, 5, 7, 9, 11, 13) by extending the dodecahedrane…
We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…
We give a new, short proof of the regularity away from the nuclei of the electronic density of a molecule obtained in [1,2]. The new argument is based on the regularity properties of the Coulomb interactions underlined in [3,4] and on…
We introduce a basis set consisting of three-dimensional Deslauriers--Dubuc wavelets and solve numerically the Schr\"odinger equations of H and He atoms and molecules $\mathrm{H}_2$, $\mathrm{H}_2^+$, and $\mathrm{LiH}$ with HF and DFT…
Conventionally, the Ih symmetry of fullerene C60 is accepted which is supported by numerous calculations. However, this conclusion results from the consideration of the molecule electron system, of its odd electrons in particular, in a…
The properties of low-mass dark matter (DM) halos appear to be remarkably diverse relative to cold, collisionless DM predictions, even in the presence of baryons. We show that self-interacting DM (SIDM) can simultaneously explain…
I report recent results of numerical simulations designed to study the inner structure of Cold Dark Matter (CDM) halos. This work confirms the proposal of Navarro, Frenk & White (NFW) that the shape of LambdaCDM halo mass profiles differs…
Results are reported for the $f$-electron intermetallic CeAuAl$_4$Ge$_2$, where the atomic arrangement of the cerium ions creates the conditions for geometric frustration. Despite this, magnetic susceptibility measurements reveal that the…
Using a diverse set of 100 oligothiophenes, extrapolated oligomer and polymer HOMO, LUMO and HOMO-LUMO gaps are shown to be accurately estimated from the computed values of the trimer HOMO, trimer LUMO and trimer HOMO-LUMO gaps. These…
Molecular emission is a powerful tool for studying the physical and chemical structures of dense cores. The distribution and abundance of different molecules provide information on the chemical composition and physical properties in these…
In this paper we use sets of de Broglie-Bohm trajectories to describe the quantum correlation effects which take place between the electrons in helium atom due to exchange and Coulomb interactions. A short-range screening of the Coulomb…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
Obtaining ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. Alkali hydride molecules have permanent dipole significantly…
With the advent of high-resolution, low-noise CMB measurements, the ability to extract cosmological information from thermal Sunyaev-Zel'dovich effect and kinetic Sunyaev-Zel'dovich effect will be limited not by statistical uncertainties…
A crystalline form of LiBC is known which has been predicted to be superconducting, with a Tc comparable to that of MgB_2. In both compounds, superconductivity is enhanced by the presence of two electronic bands, one of which is close to a…
The electromagnetic structure of $^{140}$Sm was studied in a low-energy Coulomb excitation experiment with a radioactive ion beam from the REX-ISOLDE facility at CERN. The $2^+$ and $4^+$ states of the ground-state band and a second $2^+$…
We present a theoretical study of the electronic transport through single-molecule junctions incorporating a Pt6 metal cluster bound within an organic framework. We show that the insertion of this molecule between a pair of electrodes leads…