相关论文: Can Organic Ions Dissolve Fullerenes?
Aqueous solutions of rare gases are studied by computer simulation employing a polarizable potential for both water and solutes. The use of a polarizable potential allows to study the systems from ambient to supercritical conditions for…
The electron--phonon coupling in fullerene C28 has been calculated from first principles. The value of the associated coupling constant lambda/N(0) is found to be a factor three larger than that associated with C60. Assuming similar values…
We use ab initio density functional calculations to study hydrogen-induced disintegration of single- and multi-wall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
Electronic polarization and charge transfer effects play a crucial role in thermodynamic, structural and transport properties of room-temperature ionic liquids (RTILs). These non-additive interactions constitute a useful tool for tuning…
A review with 106 references of the recent advances in understanding the structure, dynamics, and photodynamics of solvated electrons in polar liquids (and, to some degree, clusters): water, alcohols, ammonia, ethers. Both the orthodox…
Some aspects of direct ion transfer across the water/1,2-dichloroethane are analyzed using a very simple model based on thermodynamic considerations. It was concluded that ion solvation by water molecules may occur in some particular cases…
The electronic and vibrational contributions to the static dipole polarizability of C70 fullerene are determined using the finite-field method within the density functional formalism. Large polarized Gaussian basis sets augmented with…
The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…
The application of solution-processable graphene oxide (GO) as hole injection layer in organic light-emitting diodes (OLEDs) is demonstrated. High luminance of over 53,000 cd m-2 is obtained at only 10 V. The results will unlock a route of…
A novel algorithm has been proposed for simulating thermal decomposition of atomic clusters at such low temperatures that the corresponding lifetimes are macroscopic and, hence, standard molecular dynamics algorithms are inapplicable. The…
It is shown that the C60-fullerene anion has a hydrogen-like spectrum.
One of the most captivating properties of polaritons is their capacity to confine light at the nanoscale. This confinement is even more extreme in two-dimensional (2D) materials. 2D polaritons have been investigated by optical measurements…
Trapped ions are a promising modality for quantum systems, with demonstrated utility as the basis for quantum processors and optical clocks. However, traditional trapped-ion systems are implemented using complex free-space optical…
Relativistic Hartree-Fock and random phase approximation methods for open shells are used to calculate ionization potentials and static scalar polarizabilities of eight superheavy elements with open $6d$-shell, which include Db, Sg, Bh, Hs,…
Ionic liquids are promising candidates for electrolytes in energy-storage systems. We demonstrate that mixing two ionic liquids allows to precisely tune their physical properties, like the dc conductivity. Moreover, these mixtures enable…
A long-standing limitation of semiconductor neutron detectors is the lack of a scalable solution to make large area instruments. Neutron detectors are used in a wide range of applications, including the nuclear industry, safeguarding…
The photon-ion merged-beams technique for the photoionization of mass/charge selected ionized atoms, molecules and clusters by x-rays from synchrotron radiation sources is introduced. Examples for photoionization of atomic ions are…
High-resolution photoionization experiments were carried out using beams of Be-like C$^{2+}$, N$^{3+}$, and O$^{4+}$ ions with roughly equal populations of the $^1$S ground-state and the $^3$P$^o$ manifold of metastable components. The…