Molecular dynamics and ab-initio modelling of ring-like classical Coulomb clusters and cr-based molecular magnet
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Date
2011-04-11T08:00:27Z
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Abstract
The following thesis is devoted to determination of
structural, dynamical and new melting properties of twodimensional
classical Coulomb clusters and electronic and
magnetic properties of chromium-based molecular
magnets. The two-dimensional Coulomb clusters are
studied with the use of molecular dynamics and Monte
Carlo methods, and Cr-based systems with the use of abinitio
method.
In the first part of the following thesis we investigated the
geometrical structures and the motion of uniformly and
non-uniformly charged particles at low temperatures before
the radial and angular melting sets in. In the following
thesis the reader will find much richer than the hitherto
two-step approach to the melting process of 2D classical
clusters. The relation between magic number configurations, local radial melting of subshells and the
intershell rotation is analyzed. Additionally the ground state
and metastable configurations for different charges as well
as the new melting scenarios are determined.
In the second part of this thesis, for the first time we
proposed 1D chain models of Cr8 antiferromagnetic
molecular ring.The chain models discussed here are
devised to mimic the properties of Cr8 molecule and
significantly simplify computational complexity. Detailed
investigations of electronic and magnetic properties of
created models of Cr8 molecule are presented.
Description
Wydział Fizyki: Zakład Fizyki Komputerowej; European Institute of Molecular Magnetism
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Keywords
2d classical Coulomb clusters, melting, molecular dynamics, cr-based molecular, ab-initio/dft modelling