We conducted a combined anion photoelectron spectroscopy and density functional theory
study on V 2 Si 20 cluster. Our results show that the V 2 Si 20 cluster has an elongated …

The smallest triple ring tubular silicon cluster Mn2@ Si15 is reported for the first time.
Theoretical structural identification shows that the Mn2@ Si15 tubular structure whose triple …

By using DFT calculations we show that nano-wires consisting of endohedral MSi12 cage-
like molecules are stable especially for light transition metal elements (M= Fe, Ni, Co, Ti, V …

A novel computational approach, based on classical reactive molecular dynamics
simulations (RMD) and quantum chemistry (QC) global energy optimizations, is proposed for …

First-principles calculations within the density-functional theory (DFT) have been carried out
to study the geometric and electronic structures of Pb n clusters with dimensions of up to 3 …

Using a combination of a parametrized density-functional method for the calculation of the
total energy of a given structure and a genetic-algorithm method for the unbiased …

The amount of studies performed in the field of microscopic models of radiation nanophysics
is rather limited and, with the exception of carbon nanostructures, they are non‐systematic …

Silicon remains the most important material for electronic technology. Presently, some efforts
are focused on the use of Si nanoparticles—not only for saving material, but also for …

A recently developed non-conventional tight-binding method was applied in combination
with molecular dynamics to compute the geometric structures and cohesion energies of …

First-principles calculations using the density functional theory (DFT) have been carried out
to study the geometric and electronic structures of Sn n (n= 10–50) clusters. Our findings …