43 research outputs found
Stabilized jellium model and structural relaxation effects on the fragmentation energies of ionized silver clusters
Using the stabilized jellium model in two schemes of `relaxed' and `rigid',
we have calculated the dissociation energies and the fission barrier heights
for the binary fragmentations of singly-ionized and doubly-ionized Ag clusters.
In the calculations, we have assumed spherical geometries for the clusters.
Comparison of the fragmentation energies in the two schemes show differences
which are significant in some cases. This result reveals the advantages of the
relaxed SJM over the rigid SJM in dynamical processes such as fragmentation.
Comparing the relaxed SJM results and axperimental data on fragmentation
energies, it is possible to predict the sizes of the clusters just before their
fragmentations.Comment: 9 pages, 12 JPG figure
Using network-flow techniques to solve an optimization problem from surface-physics
The solid-on-solid model provides a commonly used framework for the
description of surfaces. In the last years it has been extended in order to
investigate the effect of defects in the bulk on the roughness of the surface.
The determination of the ground state of this model leads to a combinatorial
problem, which is reduced to an uncapacitated, convex minimum-circulation
problem. We will show that the successive shortest path algorithm solves the
problem in polynomial time.Comment: 8 Pages LaTeX, using Elsevier preprint style (macros included
Ground-State Roughness of the Disordered Substrate and Flux Line in d=2
We apply optimization algorithms to the problem of finding ground states for
crystalline surfaces and flux lines arrays in presence of disorder. The
algorithms provide ground states in polynomial time, which provides for a more
precise study of the interface widths than from Monte Carlo simulations at
finite temperature. Using systems up to size , with a minimum of
realizations at each size, we find very strong evidence for a
super-rough state at low temperatures.Comment: 10 pages, 3 PS figures, to appear in PR
Charge-Induced Fragmentation of Sodium Clusters
The fission of highly charged sodium clusters with fissilities X>1 is studied
by {\em ab initio} molecular dynamics. Na_{24}^{4+} is found to undergo
predominantly sequential Na_{3}^{+} emission on a time scale of 1 ps, while
Na_{24}^{Q+} (5 \leq Q \leq 8) undergoes multifragmentation on a time scale
\geq 0.1 ps, with Na^{+} increasingly the dominant fragment as Q increases. All
singly-charged fragments Na_{n}^{+} up to size n=6 are observed. The observed
fragment spectrum is, within statistical error, independent of the temperature
T of the parent cluster for T \leq 1500 K. These findings are consistent with
and explain recent trends observed experimentally.Comment: To appear in Physical Review Letter
Rearrangement of cluster structure during fission processes
Results of molecular dynamics simulations of fission reactions and are presented. Dependence
of the fission barriers on isomer structure of the parent cluster is analyzed.
It is demonstrated that the energy necessary for removing homothetic groups of
atoms from the parent cluster is largely independent of the isomer form of the
parent cluster. Importance of rearrangement of the cluster structure during the
fission process is elucidated. This rearrangement may include transition to
another isomer state of the parent cluster before actual separation of the
daughter fragments begins and/or forming a "neck" between the separating
fragments
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
Dissociation of vertical semiconductor diatomic artificial molecules
We investigate the dissociation of few-electron circular vertical
semiconductor double quantum dot artificial molecules at 0 T as a function of
interdot distance. Slight mismatch introduced in the fabrication of the
artificial molecules from nominally identical constituent quantum wells induces
localization by offsetting the energy levels in the quantum dots by up to 2
meV, and this plays a crucial role in the appearance of the addition energy
spectra as a function of coupling strength particularly in the weak coupling
limit.Comment: Accepted for publication in Phys. Rev. Let
Rough droplet model for spherical metal clusters
We study the thermally activated oscillations, or capillary waves, of a
neutral metal cluster within the liquid drop model. These deformations
correspond to a surface roughness which we characterize by a single parameter
. We derive a simple analytic approximate expression determining
as a function of temperature and cluster size. We then estimate the
induced effects on shell structure by means of a periodic orbit analysis and
compare with recent data for shell energy of sodium clusters in the size range
. A small surface roughness \AA~ is seen to
give a reasonable account of the decrease of amplitude of the shell structure
observed in experiment. Moreover -- contrary to usual Jahn-Teller type of
deformations -- roughness correctly reproduces the shape of the shell energy in
the domain of sizes considered in experiment.Comment: 20 pages, 4 figures, important modifications of the presentation, to
appear in Phys. Rev.
Structure and properties of small sodium clusters
We have investigated structure and properties of small metal clusters using
all-electron ab initio theoretical methods based on the Hartree-Fock
approximation and density functional theory, perturbation theory and compared
results of our calculations with the available experimental data and the
results of other theoretical works. We have systematically calculated the
optimized geometries of neutral and singly charged sodium clusters having up to
20 atoms, their multipole moments (dipole and quadrupole), static
polarizabilities, binding energies per atom, ionization potentials and
frequencies of normal vibration modes. Our calculations demonstrate the great
role of many-electron correlations in the formation of electronic and ionic
structure of small metal clusters and form a good basis for further detailed
study of their dynamic properties, as well as structure and properties of other
atomic cluster systems.Comment: 47 pages, 16 figure
PTEN/MMAC1 expression in melanoma resection specimens
PTEN/MMAC1, a tumour suppressor gene located on chromosome 10q23.3, has been found to be deleted in several types of human malignancies. As the chromosomal region 10q22-qter commonly is affected by losses in melanomas, we addressed this gene as tumour suppressor candidate in melanomas. Investigating PTEN/MMAC1 expression at mRNA level by semi-quantitative reverse transcription-polymerase chain reaction, we did not find a statistically significant down-regulation in melanoma resection specimens in comparison to acquired melanocytic nevi from which melanomas quite often are known to arise. Upon immunohistochemistry, PTEN/MMAC1 protein expression in melanomas was not lost. Sequencing the PTEN/MMAC1 cDNAs in 26 melanoma resection specimens (21 primary melanomas, five metastases), we detected three point mutations and two nucleotide deletions which did not represent genetic polymorphisms. With respect to the predicted protein sequences, all three point mutations were silent whereas the two frame shifts at the extreme C-terminus resulted in a loss of the putative PDZ-targeting consensus sequence. As loss of this motif possibly impairs localization and function of PTEN/MMAC1 in the two corresponding primary tumours, alterations of this tumour suppressor protein may participate in some melanomas