原子与分子团簇

Dusty plasmas consists of an ionized gas containing small (usually negatively charged) particles. Dusty plasmas are of interest in both astrophysics and space physics as well as in research in plasma processing and nanofabrication. In this…

To learn about basic aspects of nano-scale spherical molecular shells during their formation, spherically curved two-dimensional N-particle Lennard-Jones systems are simulated, studying curvature evolution paths at zero-temperature. For…

The Skornyakov--Ter-Martirosyan three-boson integral equations in momentum space are transformed into differential equations. This allows us to take into account quite directly the Danilov condition providing self-adjointness of the…

Polarization-resolved optical spectra of magnesia-supported gold clusters Au$_N$/MgO (N=1,2,4,8), bound at a surface color center $F_s$ of the MgO(100) face, are calculated from the time-dependent density functional theory. The optical…

The long-range forces that act between three atoms are analysed in both atom-diatom and atom-atom-atom representations. Expressions for atom-diatom dispersion coefficients are obtained in terms of 3-body nonadditive coefficients. The…

The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of $^3$He atoms bound to a cluster of $^4$He atoms, by using a previously determined optimum filling of single-fermion orbits with well defined…

The optical response of the lowest energy isomers of the B_20 family is calculated using time-dependent density functional theory within a real-space, real-time scheme. Significant differences are found among the absorption spectra of the…

We present a quantum Monte Carlo study of the solvation and spectroscopic properties of the Mg doped helium clusters MgHe$_n$ with $n=2-50$. Three high level (MP4, CCSD(T) and CCSDT) MgHe interaction potentials have been used to study the…

Fission of metastable charged univalent metal clusters has been studied on example of Na_{10}^{2+} and Na_{18}^{2+} clusters by means of density functional theory methods. Energetics of the process, i.e. dissociation energies and fission…

The B36N36 fullerene-like cage structure was proposed as candidate structure for the single-shell boron-nitride cages observed in electron-beam irradiation experiment. We have performed all electron density functional calculations, with…

We present a microscopic model for Na clusters embedded in raregas matrices. The valence electrons of the Na cluster are described by time-dependent density-functional theory at the level of the local-density approximation (LDA). Particular…

A dimer of bound atoms cannot melt, only dissociate. Bulk metals show a well defined first order transition between their solid and liquid phases. The appearance of the melting transition is explored for increasing clusters sizes via the…

The liquid-gas transition in free atomic clusters is investigated theoretically based on simple unimolecular rate theories and assuming sequential evaporations. A kinetic Monte Carlo scheme is used to compute the time-dependent properties…

We performed bound state calculations to obtain the first few vibrational states for the Ar_3 molecular system. The equations used are of Faddeev-type and are solved directly as three-dimensional equations in configuration space, i.e.…

The ionization dynamics of a Xenon cluster with 40 atoms is analyzed under a pum p probe scenario of laser pulses where an infrared laser pulse of 50 fs length follows with a well defined time delay a VUV pulse of the same length and peak…

The minimal number of 3He atoms required to form a bound cluster has been estimated by means of a Diffusion Monte Carlo procedure within the fixed-node approximation. Several importance sampling wave functions have been employed in order to…

Using the basin-hopping Monte Carlo minimization approach we report the global minima for aluminium, gold and platinum metal clusters modelled by the Voter-Chen version of the embedded-atom model potential containing up to 80 atoms. The…

We have observed several new spectral features in the fluorescence of cesium atoms implanted in the hcp phase of solid helium following laser excitation to the 6$^{2}$P states. Based on calculations of the emission spectra using…

The periods of the harmonic oscillations of the ion core of charged sodium clusters around the equilibrium shapes are considered. It is found that these periods are of the order of magnitude of the experimentally measured relaxation times…

Intermolecular polarization interactions in water are determined using a minimal atomic multipole model constructed with distributed polarizabilities. Hydrogen bonding and other properties of water-water interactions are reproduced to fine…