Modeling and simulations of low dimensional and nanostructured materials systems at the nanoscale

The properties of a broad range of materials are due to processes which occur at the nanoscale. Recently, an increasing interest has been devoted to nanostructured materials, in which the basic components are nanoscopic, and low-dimensional nanomaterials such as nanoparticles, nanowires and layered materials, in which one or more dimensions are confined. This thesis deals with nanostructured materials, in particular based on graphene, such as Graphene Nanofoams and Pillared Graphene Frameworks, and low dimensional nanomaterials such as SiC/SiO2 core/shell nanowires and graphene layers. The work is divided in four parts treating four different topics with the underlying theme of material modeling, the first two parts deal with mechanical properties and gas treatment applications, for which a description at the atomistic level is adequate, while the third and the forth focus on X-ray spectra and electron holography simulations for which electronic structure calculations are needed. The present thesis gives a general overview on various computational approaches that are useful in modeling novel low dimensional and nanostructured materials, using these approaches in dealing with specific systems.

Grantor dc:publisher

Università degli studi di Trento

Year dc:date

2018

Author dc:creator

• Pedrielli, Andrea

Contributors dc:contributor

• Pugno, Nicola
• Garberoglio, Giovanni

• Settore FIS/03 - Fisica della Materia

Statement dc:rights

• info:eu-repo/semantics/openAccess
• license:Tutti i diritti riservati (All rights reserved)
• license uri:iris.PRI01

Language dc:language

eng

Identifier

http://dx.doi.org/10.15168/11572_369047
10.15168/11572_369047

OAI identifier oai:identifier

oai:iris.unitn.it:11572/369047