Related papers: Can Organic Ions Dissolve Fullerenes?
Over 150 solvents have been probed to dissolve light fullerenes, but with a quite moderate success. We uncover unusual mutual polarizability of C60 fullerene and selected room-temperature ionic liquids (RTILs), which can be applied in…
Fullerenes are known to be polarizable due to the strained carbon-carbon bonds and high surface curvature. Electronic polarization of fullerenes is of steady practical importance, since it leads to non-additive interactions and, therefore,…
Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number of atoms, strong Coulomb interactions). Molecular simulations…
Room-temperature ionic liquids (RTILs) constitute a fine-tunable class of compounds. Morpholinium-based cations are new to the field. They are promising candidates for electrochemistry, micellization and catalytic applications. We…
The interactions of ionic liquids (ILs) with organic solutes are of interest to many applications involving the use of ILs as task-specific solvents, such as in sensing devices or catalysis. However, currently little is known about these…
Correctness of the model representing the fullerene shell C60 as a conducting sphere has been analyzed. The static and dynamical polarizabilities of the molecule C60 have been calculated on the basis of experimental data on the…
Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the…
Since the first laboratory synthesis of C$_{60}$ in 1985, fullerene-related species have been proposed to interpret various astronomical features. After more than 25 years' efforts, several circumstellar and interstellar features have been…
Solvents comprise two thirds of all industrial emissions. Traditional organic solvents easily reach the atmosphere as they have high vapor pressure and are linked to a host of negative environmental effects including climate change, urban…
Buckminsterfullerene, C$_{60}$, has not only a beautiful truncated icosahedral (soccerball) shape, but simple H\"uckel calculations predict a three-fold degenerate lowest unoccupied molecular orbital (LUMO) which can accomodate up to six…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
A new mechanism of photodynamic therapeutic effect of fullerene solution is suggested. Spin flip of electrons in oxygen molecule in the vicinity of negative-positive ion pair of fullerene lays the foundation of high oxidative activity of…
Room-temperature ionic liquids (RTIL) are a new class of organic salts whose melting temperature falls below the conventional limit of 100C. Their low vapor pressure, moreover, has made these ionic compounds the solvents of choice of the…
Photoionization cross section of the fullerene ion C60+ has been calculated within a single-electron approximation and also by using a consistent many-body theory accounting for many-electron correlations.
The study of ion dissolution from metal surfaces has a long-standing history, wherein the gradual dissolution of solute atoms with increasing electrode potential, leading to their existence as ions in the electrolyte with integer charges,…
Development of new greenhouse gas scavengers is actively pursued nowadays. Volatility caused solvent consumption and significant regeneration costs associated with the aqueous amine solutions motivate search for more technologically and…
Newly observed enhanced linear optical features of fullerene solutions (Raman scattering and one-photon luminescence) are due to clusterization of fullerene molecules themselves as well as their composites with solvent molecules. A direct…
We discuss the influence of a single or double fullerenes shell upon photoionization and vacancy decay of an atom, stuffed inside the fullerenes construction. The main manifestations of this influence are additional structures in the…
Downsizing microswimmers to the nanoscale, and using light as an externally controlled fuel, are two important goals within the field of active matter. Here we demonstrate using all-atom molecular dynamics simulations that solvation…
A new composite heat transfer fluid consisting of tetralin and fullerene has been proposed for photovoltaic thermal hybrid solar harvesting. It features a unique absorption spectrum that is capable of sharply cutting off solar energy…