12 research outputs found
Evolution of electronic and ionic structure of Mg-clusters with the growth cluster size
The optimized structure and electronic properties of neutral and singly
charged magnesium clusters have been investigated using ab initio theoretical
methods based on density-functional theory and systematic post-Hartree-Fock
many-body perturbation theory accounting for all electrons in the system. We
have systematically calculated the optimized geometries of neutral and singly
charged magnesium clusters consisting of up to 21 atoms, electronic shell
closures, binding energies per atom, ionization potentials and the gap between
the highest occupied and the lowest unoccupied molecular orbitals. We have
investigated the transition to the hcp structure and metallic evolution of the
magnesium clusters, as well as the stability of linear chains and rings of
magnesium atoms. The results obtained are compared with the available
experimental data and the results of other theoretical works.Comment: 30 pages, 10 figures, 3 table
On the applicability of deformed jellium model to the description of metal clusters
This work is devoted to the elucidation the applicability
of jellium model to the description of alkali cluster properties on the
basis of comparison the jellium model results with those derived
from experiment and within ab initio theoretical framework.
On the basis of the
Hartree-Fock and local-density approximation deformed jellium model
we have calculated
the binding energies per atom,
ionization potentials, deformation parameters and the optimized values of the
Wigner-Seitz radii for neutral and singly
charged sodium clusters with the number of atoms .
These characteristics are compared with the results
derived from the ab initio all-electron simulations
of cluster electronic and ionic structure
based on the density functional theory
as well as on the post Hartree-Fock perturbation theory on many-electron
correlation interaction. The comparison performed demonstrates the great role
of cluster shape deformations in the formation cluster properties and the quite
reasonable level of applicability of the deformed jellium model
A new type of modified brassinosteroids for enzyme-linked immunosorbent assay
New modified brassinosteroids (BS) with a full set of specific functional groups and with an additional one at C-26 have been synthesized and used as haptens for enzyme-linked immunosorbent assay. The haptens were conjugated to bovine serum albumin (BS
A phenomenological parameter characterizing the relaxation of stresses caused by the lattice mismatch at a heteroboundary
Structure of energy quantum levels in a quantum dot shaped as an oblate body of revolution
Spheroidal cap configurations of atomic clusters on planar surfaces
Deposited atomic cluster configurations are investigated under the
hypothesis of spheroidal cap shapes being a stable geometry. The
macroscopic-microscopic method is employed to calculate the deformation
energy. A new specialized single-particle model is developed in order to
account for the quantum effects, and the liquid-drop approach is used to
calculate the macroscopic part of the energy. The minima within the total
deformation energy are interpreted as equilibrium states of atomic clusters
on surfaces. Calculations have been performed for the metallic clusters of
Na with atom numbers N = 20, 70 and 200