相关论文: Can Organic Ions Dissolve Fullerenes?

We study the electronic states of isolated fullerene anions C$^{n-}_{60}$ ($1\le n \le 6$) taking into account the effective interaction between electrons due to exchange of intramolecular phonons. If the vibronic coupling is strong enough…

A synthesis technology of endohedral fullerenes such as Fe@C60 has developed with an electron cyclotron resonance (ECR) ion source. The production of N@C60 was reported. However, the yield was quite low, since most fullerene molecules were…

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…

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…

The static dielectric properties of dense ionic fluids, e.g., room temperature ionic liquids (RTILs) and inorganic fused salts, are investigated on different length scales by means of grandcanonical Monte Carlo simulations. A generally…

The pi electrons of isolated fullerene anions C60^{n-} (n betwen 1 and 6) are a quite unique finite system of electrons with an attractive interaction due to exchange of intramolecular phonons. This interaction may overwhelm Hund's rule and…

Fullerenes have several advantages as potential materials for organic spintronics. Through a theoretical first-principles study, we report that fullerene C$_{60}$ adsorption can induce a magnetic reconstruction in a Ni(111) surface and…

We review the recent theoretical treatment of fullerenes as pi-conjugated systems. Polaronic properties due to the Jahn-Teller type effects are mainly discussed. (1) A Su-Schrieffer-Heeger type electron-phonon model is applied to…

Optical properties of fullerite C$_{60}$ single crystals saturated with hydrogen and nitrogen molecules were studied in the temperature range from 20 K to 230 K using the spectral-luminescent method. Saturation was carried out under a…

The electron-phonon and Coulomb interactions inC$_{60}$, and larger fullerene spheres are analyzed. The coupling between electrons and intramolecular vibrations give corrections $\sim 1 - 10$ meV to the electronic energies for C$_{60}$, and…

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…

Based on ab initi and density-functional theory calculations, an empirical potential is proposed to model the interaction between a fullerene molecule and many sodium atoms. This model predicts homogeneous coverage of C_60 below 8 Na atoms,…

Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and…

We apply near-field matter-wave interferometry to determine the absolute scalar polarizability of the fullerenes C$_{60}$ and C$_{70}$. A key feature of our experiment is the combination of good transmission and high spatial resolution,…

We suggest an explanation of the recently observed discrepancy between the experimental and theoretical results on ionization of atoms, encapsulated into the fullerenes by photons with the energies of about 80-190eV. On the ground of…

Fluctuations in photon production within scintillators contribute to the overall energy resolution of scintillation detectors. While typically negligible, this contribution - known as intrinsic resolution (IR) - presents significant…

The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…

Electrolyte solutions based on the propylene carbonate (PC)-dimethoxyethane (DME) mixtures are of significant importance and urgency due to emergence of lithium-ion batteries. Solvation and coordination of the lithium cation in these…

For many years the faith of organic photovoltaics has been linked to the one of fullerene, since fullerene has been considered the electron-acceptor of choice in bulk heterojunctions solar cells. In the last years, the number of molecules…

Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell…