原子与分子团簇
Photoionization of two buckyonions, C$_{60}$@C$_{240}$ and C$_{20}$@C$_{60}$, is investigated by means of time-dependent density-functional theory (TDDFT). The TDDFT-based photoabsorption spectrum of C$_{60}$@C$_{240}$, calculated in a…
Recently we reported a series of numerical simulations proving that it is possible in principle to create an electronic wave packet and subsequent electronic motion in a neutral molecule photoexcited by a UV pump pulse within a few…
This work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies upon the substitution of…
We apply in a schematic model a theory beyond mean-field, namely Stochastic Time-Dependent Hartree-Fock (STDHF), which includes dynamical electron-electron collisions on top of an incoherent ensemble of mean-field states by occasional…
The yield of electrons generated by gold nanoparticles due to irradiation by fast charged projectiles is estimated. The results of calculations are compared to those obtained for pure water medium. It is demonstrated that a significant…
We provide a physical explanation for enhancement of the low-energy electron production by sensitizing nanoparticles due to irradiation by fast ions. It is demonstrated that a significant increase in the number of emitted electrons arises…
By considering photoionization of the C$_{60}$ fullerene, we elucidate the contributions of various classical and quantum physics phenomena appearing in this process. By comparing the results, based on the {\it ab initio} and model…
We introduce a new type of correction for a more accurate description of fullerenes within the spherically symmetric jellium model. This correction represents a pseudopotential which originates from the comparison between an accurate ab…
The results of a joint experimental and theoretical investigation of the C60 collective excitations in the process of inelastic scattering of electrons are presented. The shape of the electron energy loss spectrum is observed to vary when…
We present a detailed formalism for the description of collective electron excitations in fullerenes in the process of the electron inelastic scattering. Considering the system as a spherical shell of a finite width, we show that the…
Results of the self-consistent calculation of electronic structure of endohedral fullerene Ar@C$_{60}$ within the Hartree-Fock and the local density approximations are presented. Hartree-Fock approximation is used for the self-consistent…
The results from mass spectrometry of clusters sputtered from Cs+ irradiated single-walled carbon nano-tubes (SWCNTs) as a function of energy and dose identify the nature of the resulting damage in the form of multiple vacancy generation.…
The dynamics of vibrational wave packets excited in Na2 dimers in the triplet ground and excited states is investigated by means of helium nanodroplet isolation (HENDI) combined with femtosecond pump-probe spectroscopy. Different pathways…
The aromaticity in the polyacene analogues of several inorganic ring compounds (BN-acenes, CN-acenes, BO-acenes and Na6-acenes) is reported here for the first time. Conceptual density functional theory based reactivity descriptors and the…
Imidazoline-based nitroxide radicals are often used as spin probes for medium acidity and polarity in different systems. In this work, using the density functional theory (DFT) approach, we have studied how physico-chemical characteristics…
Feynman-Hibbs (FH) effective potentials constitute an appealing approach for investigations of many-body systems at thermal equilibrium since they allow us to easily include quantum corrections within standard classical simulations. In this…
The utility of a continuous beam of He droplets for the assembly and surface deposition of Ag clusters, <N(Ag)> ~ 300 - 6 000, is studied with transmission electron microscopy. Images of the clusters on amorphous carbon substrates obtained…
Structure, stability and reactivity of clathrate hydrates with or without hydrogen encapsulation are studied using standard density functional calculations. Conceptual density functional theory based reactivity descriptors and the…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
In this communication we analyze the stability, reactivity and possible aromatic behavior of two recently reported clusters (Reveles J. U.; Khanna S. N.; Roach P. J.; Castleman A. W. jr. Proc. Natl. Acad. Sci, 2006, 103, 18405), viz., Al7C-…