原子与分子团簇
Pentagonal dodecahedral buckyball-like water clusters and arrays thereof are shown from first-principles electronic-structure calculations to possess unique terahertz vibrational modes in the 1-6 THz range, corresponding to…
Infrared quadrupole modes (IRQM) of the valence electrons in light deformed sodium clusters are studied by means of the time-dependent local-density approximation (TDLDA). IRQM are classified by angular momentum components $\lambda\mu =$20,…
The mean-square radii of the molecules $^4$He$_3$, $^4$He$_2-^6$Li, $^4$He$_2-^7$Li and $^4$He$_2-^{23}$Na are calculated using a three-body model with contact interactions. They are obtained from a universal scaling function calculated…
Magic numbers predicted by a 3-dimensional q-deformed harmonic oscillator with Uq(3)>SOq(3) symmetry are compared to experimental data for atomic clusters of alkali metals (Li, Na, K, Rb, Cs), noble metals (Cu, Ag, Au), divalent metals (Zn,…
The scattering of ortho-positronium (Ps) by hydrogen atoms has been investigated in a five-state coupled-channel model allowing for Ps(1s)H(2s,2p) and Ps(2s,2p)H(1s) excitations using a recently proposed electron-exchange model potential.…
An evaluation of slow neutrons deceleration through their interaction with nanoclusters in liquid helium is performed. It is shown that process is strongly suppresed if the clusters are bound by the van der Waals interaction.
We first give a short review of the ``local-current approximation'' (LCA), derived from a general variation principle, which serves as a semiclassical description of strongly collective excitations in finite fermion systems starting from…
A novel experimental scheme has been developed in order to measure the heat capacity of mass selected clusters. It is based on controlled sticking of atoms on clusters. This allows one to construct the caloric curve, thus determining the…
Cathodoluminescence VUV spectra of free pure nitrogen clusters produced by condensation of gas mixtures in supersonic jets expanding into vacuum were studied. The clusters were of icosahedral structure, as evidenced by our electron…
This is an investigation on the dynamical screening of an atom confined within a fullerene of finite width. The two surfaces of the fullerene lead to the presence of two surface plasmon eigenmodes. It is shown that, in the vicinity of these…
The water-graphite interaction potential proposed recently (Gonz\'alez et al.\emph{J. Phys. Chem. C} \textbf{2007}, \emph{111}, 14862), the three TIP$N$P ($N=3,\:4,\:5$) water-water interaction models, and basin-hopping global optimization…
We study the elastic scattering of atomic argon by a electron in the presence of a bichromatic laser field. The numerical calculation is done in the first Born approximation (FBA) for a simple screening electric potential. With the help of…
Spin evolution of a mixture of two species of spin-1 Bose-Einstein condensates (Rb and Na) has been investigated beyond the mean field theory. Both analytical expression and numerical results on the populations of spin-components are…
Phase transition in fullerenes C60 and C240 are investigated by means of constant-temperature molecular dynamics simulations. In the phase transition region, the assembly (and fragmentation) of the C60 cage from (and to) the gaseous state…
A major step towards the understanding of intrinsic properties of nano-objects depends on the ability to obtain assemblies of nanoparticles of a given size with reduced size dispersion and a well defined shape. The control of these…
Effects of alloying on the electronic and magnetic properties of Mn$_{x}$Co$_{y}$ ($x+y$=$n$=2-5; $x$=0-$n$) and Mn$_2$Co$_{11}$ nanoalloy clusters are investigated using the density functional theory (DFT). Unlike the bulk alloy, the…
The electronic and structural properties of zigzag and armchair single-wall carbon nanotubes (SWCNT) with a single vacancy or two vacancies located at various distances have been obtained within the frame of the Density Function Theory…
An analytical model of the electrostatic force between the tip of a non-contact Atomic Force Microscope (nc-AFM) and the (001) surface of an ionic crystal is reported. The model is able to account for the atomic contrast of the local…
The induced polarization of a beam of polar clusters or molecules passing through an electric or magnetic field region differs from the textbook Langevin-Debye susceptibility. This distinction, which is important for the interpretation of…
We systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the…