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Identifier

000358586

Title

Μελέτη δομικών, ηλεκτρονικών, θερμοδυναμικών και μαγνητικών ιδιοτήτων συσσωματωμάτων, με τη μέθοδο της μοριακής δυναμικής στην προσέγγιση της ισχυρής δέσμευσης

Alternative Title

Tight binding molecular dynamics study of structural electronic, thermodynamic and magnetic properties of clusters

Author

Φθενάκης, Ζαχαρίας Γ

Thesis advisor

Ανδριώτης, Αντώνιος
Οικονόμου, Ελευθέριος

Abstract

In the present thesis we study the structural, electronic, thermodynamic and magnetic properties of clusters using the tight binding molecular dynamics method. Our study has to do (a) with the structural properties and energetics of C fullerene isomers and the rehybridization of their atomic orbital, (b) with the same properties of Si fullerenes, (c) with the thermodynamic and magnetic properties of small Ni clusters and (d) with the thermodynamic and magnetic properties of larger Ni clusters. Our basic conclusions are the following: (a) There is a certain relation between cohesive energy of C fullerene isomers, their pentagon adjacencies and their atoms, (b) Si fullerenes isomers are almost isoenergetic, bolt of their atoms are almost coplanar to their first neighbours and the other half form sharp edges, (c) the melting temperatures of small Ni clusters were found, (d) there is a linear relation between melting and Curie temperature.

Language

Greek

Subject

Fullerenes

Nickel

Non colinear magnetism

Μη συγγραμμικός μαγνητισμός

Νικέλιο

Συσσωματώματα

Φουλερίνες

Issue date

2010-05-10