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sp-state-based magnetism of 2D nanosystems
Title statement sp-state-based magnetism of 2D nanosystems [rukopis] / Zdeněk Baďura Additional Variant Titles sp-stavy řízený magnetismus 2D nanosystémů Personal name Baďura, Zdeněk (dissertant) Translated title sp-state-based magnetism of 2D nanosystems Issue data 2017 Phys.des. 138 s. : grafy Note Oponent Libor Machala Ved. práce Jiří Tuček Another responsib. Machala, Libor (opponent) Tuček, Jiří (thesis advisor) Another responsib. Univerzita Palackého. Katedra experimentální fyziky (degree grantor) Keywords Density functional theory * VASP * magnetism * graphene * graphene nanoribbons * boron * nitrogen * Density functional theory * VASP * magnetism * graphene * graphene nanoribbons * boron * nitrogen Form, Genre diplomové práce master's theses UDC (043)378.2 Country Česko Language angličtina Document kind PUBLIKAČNÍ ČINNOST Title Mgr. Degree program Navazující Degree program Fyzika Degreee discipline Nanotechnologie book
Kvalifikační práce Downloaded Size datum zpřístupnění 00214660-841394620.pdf 74 18.5 MB 10.08.2017 Posudek Typ posudku 00214660-ved-569312093.pdf Posudek vedoucího 00214660-opon-112665056.pdf Posudek oponenta
In this thesis we studied two fundamental types of graphene nanoribbons (i.e., armchair and zigzag graphene nanoribbons) with bare edges and also with edges passivated by hydrogen atoms. Further, we studied in details the properties of nanoribbons doped by boron and nitrogen. Several con gurations of dopant atoms were chosen; these motifs have been tested in AGNNs and ZGNNs of different widths and with bare and passivated edges by hydrogen atoms. For calculations and modeling of magnetic properties of graphene nanoribbons we use Vienna ab initio simulation package.In this thesis we studied two fundamental types of graphene nanoribbons (i.e., armchair and zigzag graphene nanoribbons) with bare edges and also with edges passivated by hydrogen atoms. Further, we studied in details the properties of nanoribbons doped by boron and nitrogen. Several con gurations of dopant atoms were chosen; these motifs have been tested in AGNNs and ZGNNs of different widths and with bare and passivated edges by hydrogen atoms. For calculations and modeling of magnetic properties of graphene nanoribbons we use Vienna ab initio simulation package.
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